Piecuch Research Group

News From Around the Globe

2023

Arnab gave a great physical chemistry seminar on semi-stochastic, CIQMC-driven, CC/EOMCC methods for open-shell systems and excited electronic states based on his research in this area to date. Warmest congratulations and thank you, Arnab!
Swati gave a fantastic physical chemistry literature seminar entitled "Exploring Molecular Polaritons with Coupled-Cluster Theory," during which she discussed the experimental, theoretical, and computational aspects of an exciting and rapidly developing field of polaritonic chemistry. Warmest congratulations and thank you, Swati!
Piotr traveled to Texas, where he gave an invited talk during the 28th Austin Symposium on Molecular Structure and Dynamics in Dallas, February 17-20, 2023. His talk entitled "Computational Studies of FR0-SB, a Novel Organic Compound that Deprotonates Alcohols Upon Photoexcitation" summarized our contributions to a larger collaborative effort involving, in addition to our group, the experimental groups of Professors Gary Blanchard, Babak Borhan, Marcos Dantus, and James Jackson.
Piotr's travels this year started by his visit to the Department of Chemistry of the University of Syracuse, where he gave an invited seminar entitled "Approaching Exact Quantum Chemistry by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster Computations."
Happy New Year! Swati and Tiange gave us a great start of 2023. First, the official chemistry club at the National Institute of Science Education and Research in Bhubaneswar, India (Swati's Alma Mater), called "The Free Radicals", invited Swati to give a talk, entitled "Tackling Multireference Quantum Chemistry by Incorporating Selected Configuration Interaction in Moment Energy Expansions," in their alumni lecture series. Shortly afterwards, Tiange delivered an impressive lecture on his research to date and plans, entitled "Development of Approximate Coupled-Pair Methods for Strongly Correlated Systems," during his first doctoral committee meeting. Congratulations, Swati and Tiange!

2022

We had an annual group holiday party, which was also the opportunity to welcome our new group member, Agnibha Hanra. Thank you, Agnibha, for joining us!
Piotr gave a virtual invited lecture during the international conference in the series "New Horizons in Scientiffic Software (NHISS 2022)" entitled "The New Collaborative Platform Goes Life," Jeju Island, South Korea, December 12-15, 2022. The title of his talk, which was also the first lecture of the conference, was "Approaching Exact Quantum Chemistry by Semi-Stochastic and Selected-CI-Driven Coupled-Cluster Computations".
Swati had her first doctoral committee meeting, during which she gave an excellent presentation on her research to date and plans, entitled "Tackling Multireference Quantum Chemistry by Incorporating Selected Configuration Interaction in Moment Energy Expansions and Externally Corrected Coupled-Cluster Approaches." Congratulations, Swati!
Here is a brief update on our article entitled "Femtosecond Intramolecular Rearrangement of the CH₃NCS Radical Cation", which has resulted from a collaboration of our group with the group of Professor Marcos Dantus. The aricle is out: J. Chem. Phys. 157, 214304 (2022).
Ms. Martyna Osada, a Visiting Scholar from the group of Professor Michał Tomza in the Faculty of Physics at the University of Warsaw, Poland, has arrived to MSU and started working with us on exploring the potential utility of our CC and EOMCC methods and computer codes in applications relevant to cold physics. She will stay with us for one month. Welcome to our group, Martyna!
Our manuscript entitled "Femtosecond Intramolecular Rearrangement of the CH₃NCS Radical Cation," which has resulted from a collaboration of Swati, Stephen, and Piotr with the group of Professor Marcos Dantus, including Jacob Stamm, Drs. Shuai Li and Bethany Jochim, and Professor Dantus, has been accepted for publication in J. Chem. Phys.. The accepted paper can be found online on the J. Chem. Phys. website by clicking here. We have also deposited it in arXiv; see arXiv:2211.02191.
The PCCP Perspective entitled "DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science," in which 70 scientists, including Piotr, discuss the status and future of DFT, published in Phys. Chem. Chem. Phys. 24, 28700 (2022), has been selected by the Editors as a 2022 PCCP HOT article! The Editors of PCCP have also selected it for a front cover in the December 21st, 2022 issue of Phys. Chem. Chem. Phys.
Our comprehensive invited study entitled "Benchmarking the Semi-Stochastic CC(P;Q) Approach for Singlet-Triplet Gaps in Biradicals," co-authored by Arnab, Stephen, Emiliano, Jun, and Piotr, which we submitted to J. Chem. Phys. (the Special Topic Collection "Nature of the Chemical Bond") earlier this year, is out: J. Chem. Phys. 157, 134101 (2022).
Piotr traveled to Germany and Poland. During 25 days in Europe, he attended two conferences, visited three universities, and gave six invited lectures. His first stop was the postponed international symposium OPERA-2020 (Operators, Perturbations, Electrons, Relativity, and Multi-Scale Applications) in honor of Professor Jürgen Gauss on the occasion of his 60th birthday in Ingelheim am Rhein, Germany (August 31 - September 2, 2022), where Piotr gave an invited talk entitled "Recent Advances in Externally Corrected Coupled-Cluster Methods." He then relocated to Poland, where he delivered invited lectures in the Faculties of Chemistry at the University of Wrocław (Piotr's Alma Mater; September 7), University of Warsaw (September 14), and the Jagiellonian University in Cracow (September 16) on "Approaching Exact Quantum Chemistry by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster Computations." During his four-day visit to the University of Warsaw, he also gave an invited talk on "Recent Advances in Externally Corrected Coupled-Cluster Methods" in the University of Warsaw's Quantum Chemistry Laboratory (September 15). Piotr's last stop in Poland, before departing back to the US, was the postponed international conference "Modeling and Design of Molecular Materials 2020 in Gdańsk, renamed MDMM 2022 (September 19-22, 2022), where he delivered an invited lecture entitled "Approaching Exact Quantum Chemistry by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster Computations."
Our paper entitled "Dual Fluorescence of Octatetraene Hints at a Novel Type of Singlet-to-Singlet Thermally Activated Delayed Fluorescence Process," co-authored by Jun and Piotr and written in collaboration with Woojin Park, Dr. Seunghoon Lee, and Professors Taiha Joo, Michael Filatov (Gulak), and Cheol Ho Choi, which has been transfered from J. Chem. Theory Comput. to J. Phys. Chem. and accepted for publication in J. Phys. Chem. C, is out: J. Phys. Chem. C 126, 14976 (2022). It has also been selected for a supplementary cover, which appeared in the September 8, 2022 issue of J. Phys. Chem. C!
Piotr attended the 264th American Chemical Society National Meeting in Chicago, Illinois (August 21-25, 2022). He gave an invited talk entitled "Recent Advances in Externally Corrected Coupled-Cluster Methods" during the symposium "Quantum Chemistry: Current and Future Frontiers."
The PCCP Perspective entitled "DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science," in which 70 scientists, including Piotr, discuss the status and future of DFT, has been released online on the website of Phys. Chem. Chem. Phys. One can slso find it in ChemRxiv at the following link.
Our paper entitled "Femtosecond Intramolecular Rearrangement of the CH₃NCS Radical Cation," which has resulted from a collaboration of Swati, Stephen, and Piotr with the group of Professor Marcos Dantus, incuding Jacob Stamm, Drs. Shuai Li and Bethany Jochim, and Professor Dantus, has been submitted for publication in J. Chem. Phys.. Fingers crossed!
Arnab and Piotr traveled to Palisades Tahoe (formerly Squaw Valley), California, to attend the postponed 2020 American Conference on Theoretical Chemistry, renamed ACTC 2022 (July 24-28, 2022). Arnab presented a poster entitled "Application of the Semi-Stochastic CC(P;Q) Approach to Singlet-Triplet Gaps in Biradical Systems" (based on our paper submitted to J. Chem. Phys. that can also be found in arXiv at arXiv:2205.10707). Piotr gave an invited lecture on "Approaching Exact Quantum Chemistry by Semi-Stochastic and Selected-CI-Driven Coupled-Cluster Computations."
Piotr traveled to Vancouver, British Columbia, Canada, to attend the postponed Twelfth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020) and give an invited talk entitled "Approaching Exact Quantum Chemistry by Semi-Stochastic and Selected-CI-Driven Coupled-Cluster Computations" (July 3-8, 2022).
Piotr attended the 10th International Conference "Molecular Quantum Mechanics" entitled "Molecular Quantum Mechanics: Innovation, Impact, and Insight," organized in honor of Professors Gustavo Scuseria and Martin Head-Gordon, during which he delivered a plenary invited lecture on "Recent Advances in Externally Corrected Coupled-Cluster Methods" (Blacksburg, Virginia, June 26 - July 1, 2022).
Arnab and Suhita atttended the 52nd Midwest Theoretical Chemistry Conference, which was held from June 2nd to June 4th at Ohio State University. Arnab gave a talk entitled "Benchmarking the Semi-Stochastic CC(P;Q) Approach for Singlet-Triplet Gaps in Biradicals" (based on our paper submitted to J. Chem. Phys. that can also be found in arXiv at arXiv:2205.10707) and presented a poster entitled "Quantum-Monte-Carlo-Driven Equation-of-Motion Coupled-Cluster Approaches for Electron Attachment and Ionization: Implementation and Applications." Suhita preseted a poster entitled "Development and Implementation of Semi-Stochastic Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled- Cluster Approaches." Thank you, Suhita and Arnab, for representing our group so well!
Our paper entitled "Dual Fluorescence of Octatetraene Hints at a Thermally Activated Delayed Fluorescence Process", co-authored by Jun and Piotr and written in collaboration with Woojin Park, Dr. Seunghoon Lee, and Professors Cheol Ho Choi, Michael Filatov (Gulak), and Taiha Joo, has been submitted to J. Chem. Theory Comput. We are keeping fingers crossed that this interesting study, in which we used carefully calibrated electronic structure computations combined with multi-state non-adiabatic molecular dynamics simulations to explain octatetraene’s dual fluorescence, can receive positive reviews.
We have completed our work on a comprehensive manuscript entitled "Benchmarking the Semi-Stochastic CC(P;Q) Approach for Singlet-Triplet Gaps in Biradicals," co-authored by Arnab, Stephen, Emiliano, Jun, and Piotr, which we have submitted to J. Chem. Phys. (the Special Topic Collection "Nature of the Chemical Bond"). We have also deposited it in arXiv; see arXiv:2205.10707.
After about five years of an outstanding and super-productive research work in our group, Stephen has successfully defended his Ph.D. His in-person (!) final doctoral exam was an extraordinary performance by Stephen. Stephen - Dr. Stephen Yuwono from now on - is going to join Professor Eugene DePrince's group at Florida State University as a postdoc. Please accept our warmest congratulations, Stephen! The group wishes you many new successes for many years to come. One of the surprise guests, who joined us at Stephen's successful defense, was our group's alumnus, Dr. Ilias Magoulas. Ilias defended his Ph.D. in 2021. He currently works with Professor Francesco Evangelista at Emory University as a postdoc and he flew all the way from Atlanta to celebrate Stephen's doctoral defense with us. Thank you so much, Ilias!
Piotr attended an investiture ceremony, delayed by about two years because of the COVID pandemic, hosted by President Samuel Stanley and Provost Teresa Woodruff, to honor MSU faculty serving in endowed positions bestowed in 2019 and 2020. Piotr was awarded his MSU Foundation Professor title in 2020. As in the case of the University Distinguished Professorship, which Piotr was awarded in 2007, MSU Foundation Professors retain the title for the duration of their service at MSU.
Great news! Our paper entitled "Addressing Strong Correlation by Approximate Coupled-Pair Methods with Active-Space and Full Treatments of Three-Body Clusters", co-authored by Ilias, Jun, and Piotr, which has been accepted for publication in Molecular Physics earlier this year, is out: Mol. Phys. XXX, e2057365 (2022). It has been included in a special issue of Molecular Physics commemorating Professor Lutosław Wolniewicz (L. Wolniewicz Special Issue). The early version of this work, prior to submission to Molecular Physics in the fall of 2021, can be found in arXiv; see arXiv:2111.13787.
Arnab has been awarded a College of Natural Science Dissertation Continuation Fellowship, which will support his doctoral studies in the Summer 2022 Semester. Congratulations, Arnab!
Piotr's pre-recorded invited lecture entitled "Approaching Exact Quantum Chemistry by Semi-Stochastic and Selected-CI-Driven Coupled-Cluster Computations" was presented during the 263rd American Chemical Society National Meeting, San Diego, California, U.S.A., March 20-24, 2022. It was included in the symposium celebrating the 60th birthday of Professor Christopher Cramer. Piotr had to resort to a pre-recorded lecture, since he had to fly to Poland to attend his father's funeral.
After two years of speaking at conferences via Zoom, Piotr attended the 61st Sanibel Symposium (St. Simons Island, Georgia, February 13-18, 2022). It was great to return to the lovely St. Simons Island and be there in person! Piotr delivered an invited plenary lecture entitled "Externally Corrected Coupled-Cluster Methods Using Selected Configuration Interaction and FCIQMC".
It is hard to believe it, but we are already in 2022! Piotr teaches an advanced quantum theory course on many-body methods for many-electron and other many-fermion systems (CEM 993) again and we are busy, as usual, with the new projects. Our 2022 started with the wonderful news from the Journal of Physical Chemistry A. Professor T. Daniel Crawford, Deputy Editor of the Journal of Physical Chemistry A, informed us that our article J. Lahiri, S.H. Yuwono, I. Magoulas, M. Moemeni, B. Borhan, G.J. Blanchard, P. Piecuch, and M. Dantus, "Controlling Quantum Interference between Virtual and Dipole Two-Photon Optical Excitation Pathways Using Phase-Shaped Laser Pulses," J. Phys. Chem. A 125, 7534 (2021) has been included in a Virtual Issue of the journal entitled "A Venue for Advances in Experimental and Theoretical Methods in Physical Chemistry". For more information about it, please see the preface by Andrew J. Orr-Ewing, T. Daniel Crawford, Martin T. Zanni, Gregory Hartland, and Joan-Emma Shea in J. Phys. Chem. A 126, 177 (2022). We would like to thank the Editors of the Journal of Physical Chemistry A for including our work in this Virtual Issue.

2021

This may be the last news piece of 2021, but it is a great one! Our article S.H. Yuwono, A. Chakraborty, J.E. Deustua, J. Shen, and P. Piecuch, "Accelerating Convergence of Equation-of-Motion Coupled-Cluster Computations Using the Semi-Stochastic CC(P;Q) Formalism," Mol. Phys. 118, e1817592 (2020) has been chosen by the panel of Editors as the best paper published in Molecular Physics in 2020. As a result, Stephen has been awarded the prestigous 2020 Longuet-Higgins Early Career Researcher Prize. For more information about this wonderful development, see the articles G. Jackson (Chairman of the Editors),"Announcement of the Winner of the Longuet-Higgins Early Career Researcher Prize 2020," Mol. Phys. 119, e2010864 (2021) and "Molecular Physics Longuet-Higgins Early Career Researcher Prize 2020 Winner's Profile," Mol. Phys. 119, e2003963 (2021). See, also, the nicely written MSU's College of Natural Science news article, published on December 14, 2021, entitled "Chemistry Graduate Student Wins Prestigious Early Career Award" and a similarly nice departmental note entitled "Stephen H. Yuwono Awarded Longuet-Higgins Early Career Researcher Prize." Warmest congratulations, Stephen! Piotr would also like to thank Stephen’s co-authors, Arnab, Emiliano, and Jun, for working together with Stephen and him on the project, which was recognized by the Editors of Molecular Physics in such a nice manner.
Piotr gave an invited plenary lecture, entitled "Approaching Exact Quantum Chemistry by Semi-Stochastic and Selected-CI-Driven Coupled-Cluster Computations," during the 17th Theoretical Chemistry Symposium (TCS 2021) organized by the Indian Institute of Science Education and Research Kolkata (December 11-14, 2021). As it is still typical these days, Piotr's lecture was delivered via Zoom.
Karthik passed his second-year oral examination in an impressive manner. Congratulations, Karthik!
Our long-overdue paper co-authored by Ilias, Jun, and Piotr, entitled "Addressing Strong Correlation by Approximate Coupled-Pair Methods with Active-Space and Full Treatments of Three-Body Clusters" and based on the doctoral dissertation of Ilias (who defended his Ph.D. earlier this year and left us with a lot of unpublished results), has been submitted to Mol. Phys. (special Issue commemorating the late Professor Lutosław Wolniewicz). Prior to submission to Mol. Phys., it was deposited in arXiv; see arXiv:2111.13787.
Piotr and Stephen jointly delivered an invited lecture "Computational Studies of FR0-SB, a Novel Organic Compound that Deprotonates Alcohols Upon Photoexcitation" during the international conference in the series "New Horizons in Scientific Software (NHISS 2021)" entitled "Light-Matter Interaction: Theory Meets Experiment", Jeju Island, South Korea, November 22-25, 2021. As in the case of most conferences during the COVID-19 pandemic, Piotr and Stephen spoke via Zoom. Their lecture (co-authored by Ilias Magoulas and Jun Shen) can be found on YouTube.
Our papers entitled "Excited State Dynamics of a Substituted Fluorene Derivative. The Central Role of Hydrogen Bonding Interactions with the Solvent" and "Intramolecular Relaxation Dynamics Mediated by Solvent-Solute Interactions of Substituted Fluorene Derivatives. Solute Structural-Dependence", co-authored by Stephen and Piotr and written in collaboration with Briana A. Capistran, Mehdi Moemeni, Soham Maity, Aria Vahdani, Babak Borhan, James E. Jackson, Marcos Dantus, and Gary J. Blanchard, are out: J. Phys. Chem. B 125, 12242 (2021) and J. Phys. Chem. B 125, 12486 (2021).
Update on our paper entitled "High-Level Coupled-Cluster Energetics by Merging Moment Expansions with Selected Configuration Interaction," co-authored by Karthik, Emiliano, Jun, and Piotr: The paper has been assigned volume and article numbers: J. Chem. Phys. 155, 174114 (2021).
Stephen was invited to present a seminar in the group of Professor Eugene DePrince at Florida State University. Thank you, Professor DePrince, for providing Stephen with this wonderful opportunity!
More good news: Our paper on the CIPSI-driven CC(P;Q) methodology, entitled "High-Level Coupled-Cluster Energetics by Merging Moment Expansions with Selected Configuration Interaction" and co-authored by Karthik, Emiliano, Jun, and Piotr, has been accepted for publication in J. Chem. Phys. It can be seen in the journal's Accepted Manuscripts section: J. Chem. Phys. (in press) (2021); accepted manuscript online: 11 October 2021 (one can also find the accepted manuscript at arXiv:2107.10994).
Our paper entitled "Internal Conversion between Bright (1¹B_u⁺) and Dark (2¹A_g^-) States in s-trans-Butadiene and s-trans-Hexatriene", co-authored by Jun and Piotr and written in collaboration with Woojin Park, Dr. Seunghoon Lee, and Professors Cheol Ho Choi and Michael Filatov, has been published in J. Phys. Chem. Lett.: W. Park, J. Shen, S. Lee, P. Piecuch, M. Filatov, and C.H. Choi, J. Phys. Chem. Lett. 12, 9720 (2021). It has also been selected for a supplementary cover, which appeared in the October 7, 2021 issue of J. Phys. Chem. Lett.! On November 16, 2021, MSU's College of Natural Science published a nice story about it, entitled "MSU Chemistry Article Honored with Supplementary Cover." Our department posted a note about it too.
Our group attended the 2021 International Symposium on Correlated Electrons (SymCorrel21). In his invited lecture, which can be found on Youtube, before discussing the CIQMC- and CIPSI-driven coupled-cluster methods, Piotr gave an introduction to the rich world of single- and multi-reference coupled-cluster theories. We are grateful to Professors David Mazziotti and Christian Schilling, and their colleagues on the organizing committee for allowing us to participate in this wonderfiul virtual conference and for inviting Piotr to speak.
Our group has been joined by three new members: Dr. Suhita Basumallick, who previously worked with Professor Sourav Pal at IIT Bombay, Swati Priyadarsini, who graduated from NISER Bhubaneswar, and Tiange Deng, who graduated from Shandong University. Welcome to the group, Suhita, Swati, and Tiange!
Our fall semester is in full swing. As in Fall 2020, Piotr teaches CEM 991, but this time all of his lectures are in-person. What a nice change compared to lecturing via Zoom. It is great to be back in a real classroom!
Our paper entitled "Double Electron-Attachment Equation-of-Motion Coupled-Cluster Methods with up to 4-particle-2-hole Excitations: Improved Implementation and Application to Singlet-Triplet Gaps in ortho-, meta-, and para-Benzyne Isomers", co-authored by Jun and Piotr and discussing the DEA-EOMCC approaches with up to 4p-2h correlations on top of CCSD, to be included (along with the analogous DIP options) in GAMESS, and the amazing accuracies these methods offer for the S-T gaps in benzynes, has been published online: Mol. Phys. 119, e1966534 (2021). It will be included in a special issue of Molecular Physics in honor of Professor John F. Stanton (John Stanton Special Issue: Theory Meets Experiment).
Our revised paper entitled "Controlling Quantum Interference between Virtual and Dipole Two-Photon Optical Excitation Pathways Using Phase-Shaped Laser Pulses", resulting from a collaboration of Stephen, Ilias, and Piotr with Jurick Lahiri and Mehdi Moemeni and Professors Babak Borhan, Gary Blanchard, and Marcos Dantus, which was accepted for publication a short while ago, is out! Here is a link: J. Phys. Chem. A 125, 7534 (2021) (one can find the accepted manuscript at arXiv:2103.09912). We also submitted a new paper entitled "Internal Conversion between Bright (1¹B_u⁺) and Dark (2¹A_g^-) States in s-trans-Butadiene and s-trans-Hexatriene", co-authored by Jun and Piotr and written in collaboration with Woojin Park, Dr. Seunghoon Lee, and Professors Cheol Ho Choi and Michael Filatov, to J. Phys. Chem. Lett.
The week of the TSRC Workshop "New Developments in Coupled-Cluster Theory", which was attended by all members of our group via Zoom, was very busy for us. In particular, we submitted three new papers for publication: (i) B.A. Capistran, S.H. Yuwono, M. Moemeni, S. Maity, A. Vahdani, B. Borhan, J.E. Jackson, P. Piecuch, M. Dantus, and G.J. Blanchard, "Excited State Dynamics of a Substituted Fluorene Derivative. The Central Role of Hydrogen Bonding Interactions with the Solvent", submitted to J. Phys. Chem. B, (ii) B.A. Capistran, S.H. Yuwono, M. Moemeni, S. Maity, A. Vahdani, B. Borhan, J.E. Jackson, P. Piecuch, M. Dantus, and G. J. Blanchard, "Intramolecular Relaxation Dynamics Mediated by Solvent-Solute Interactions of Substituted Fluorene Derivatives. Solute Structural-Dependence", submitted to J. Phys. Chem. B, and (iii) K. Gururangan, J.E. Deustua, J. Shen, and P. Piecuch, "High-Level Coupled-Cluster Energetics by Merging Moment Expansions with Selected Configuration Interaction", submitted to J. Chem. Phys. We are keeping our fingers crossed!
Piotr gave an invited lecture, entitled "Approaching Exact Quantum Chemistry by Semi-Stochastic and Selected-CI-Driven Coupled-Cluster Computations", during the TSRC hybrid Workshop "New Developments in Coupled-Cluster Theory". Like many other speakers, he gave his lecture via Zoom.
After receiving generally positive reviews, we resubmitted the revised version of our paper on the spectral phase control of quantum interference between virtual and dipole two-photon excitation pathways back to J. Phys. Chem. A. The revised manuscript has a slightly modified title "Controlling Quantum Interference between Virtual and Dipole Two-Photon Optical Excitation Pathways Using Phase-Shaped Laser Pulses". The authors are the same (J. Lahiri, S.H. Yuwono, I. Magoulas, M. Moemeni, B. Borhan, G.J. Blanchard, P. Piecuch, and M. Dantus).
Our comprehensive paper with a provocative title "Is Externally Corrected Coupled Cluster Always Better than the Underlying Truncated Configuration Interaction?", co-authored by Ilias, Karthik, Piotr, Emiliano, and Jun, which we submitted to J. Chem. Theory Comput. earlier this year, is out! Here is a link: J. Chem. Theory Comput. 17, 4006 (2021).
Stephen has been awarded a College of Natural Science Dissertation Completion Fellowship, which will support his doctoral studies in the Spring 2022 Semester. Congratulations, Stephen!
Jun and Piotr finished writing a paper entitled "Double Electron-Attachment Equation-of-Motion Coupled-Cluster Methods with up to 4-particle-2-hole Excitations: Improved Implementation and Application to Singlet-Triplet Gaps in ortho-, meta-, and para-Benzyne Isomers". They submitted it to Mol. Phys. (special issue of Molecular Physics in honor of Professor John F. Stanton).
Piotr gave an invited talk, entitled "Approaching Exact Quantum Chemistry by Semi-Stochastic and Selected-CI-Driven Coupled-Cluster Computations", during the TSRC virtual Workshop "New Frontiers in Electron Correlation".
All members of our group have been vaccinated against COVID-19!
Piotr gave invited virtual lectures, entitled "Approaching Exact Quantum Chemistry by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster Computations", in the School of Chemistry and Chemical Engineering at Nanjing University in China and the Department of Chemistry of the University of Iowa.
Stephen gave an exciting departmental seminar entitled "Deterministic and Semi-Stochastic CC(P;Q) Approaches: New Developments and Applications to Spectroscopy and Photochemistry", in which he discussed the results of his research in our group to date. Congratulations, Stephen!
Great news! Our paper entitled "High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions: Further Details and Comparisons", co-authored by Emiliano, Jun, and Piotr, is out: J. Chem. Phys. 154, 124103 (2021).
Our newest paper on the spectral phase control of quantum interference between virtual and dipole two-photon excitation pathways, based on the cool experiments performed by the group of our close collaborator, Professor Marcos Dantus, has been submitted to J. Phys. Chem. A. The paper, entitled "Spectral Phase Control of the Quantum Interference between Two-Photon Optical Excitation Pathways", co-authored by Stephen, Ilias, and Piotr, and written in collaboration with Jurick Lahiri, Mehdi Moemeni, Babak Borhan, Gary J. Blanchard, and Marcos Dantus, has been deposited in arXiv; see arXiv:2103.09912.
Karthik gave a superb physical chemistry virtual seminar on Green’s function methods (including Green's function coupled-cluster approaches) for ionization and photoelectron spectra. Congratulations, Karthik!
Piotr and his wife Jolanta were vaccinated against COVID-19. This is a pure conincidence, but it has already been one year since we started working in our homes because of the pandemic.
After five and a half years of an outstanding and amazingly productive research work in our group, Ilias has successfully defended his Ph.D. His doctoral defense (because of the continuing COVID-19 pandemic, via Zoom) was an extraordinary performance. Ilias - Dr. Ilias Magoulas from now on - is going to join Professor Francesco Evangelista's group at Emory University as a postdoc. Please accept our warmest congratulations, Ilias! The group wishes you many new successes for many years to come.
Piotr gave an invited virtual lecture, entitled "Approaching Exact Quantum Chemistry by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster Computations", in the Department of Chemistry of the University of Florida.
One of our other long-overdue (also long and thorough) papers, having a provocative title "Is Externally Corrected Coupled Cluster Always Better than the Underlying Truncated Configuration Interaction?" and co-authored by Ilias, Karthik, Piotr, Emiliano, and Jun, has been submitted to J. Chem. Theory Comput. and deposited in arXiv; see arXiv:2102.10143.
We started the New Year on a high note by completing our work on a long-overdue comprehensive manuscript, based on the doctoral work of Emiliano (who defended his Ph.D. in May last year and left us with a lot of unpublished results), entitled "High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions: Further Details and Comparisons". The paper, co-authored by Emiliano, Jun, and Piotr, has been submitted to J. Chem. Phys. and deposited in arXiv; see arXiv:2102.10158.

2020

Our paper entitled "Isoenergetic Two-Photon Excitation Enhances Solvent-to-Solute Excited-State Proton Transfer", co-authored by Ilias, Stephen, Jun, and Piotr and written in collaboration with Jurick Lahiri, Mehdi Moemeni, Jessica Kline, Maryann Laboe, Babak Borhan, James E. Jackson, Gary J. Blanchard, and Marcos Dantus, is out: J. Chem. Phys. 153, 224301 (2020).
In a short period of 10 days, Piotr gave three invited lectures, all dedicated to approaching exact quantum chemistry by stochastic wave function sampling and deterministic coupled-cluster computations, all delivered via Zoom, and all attended by our entire group. The first lecture was organized by the Institute of Physics of Lódź University of Technology in Poland (hosted by Professor Katarzyna Pernal). The second one was part of the seminar series entitled "Discussion on Many-Body Theory" organized by CEA Saclay in France (hosted by Professor Thomas Duguet). The third lecture was part of the Physical, Theoretical, and Computational Chemistry Virtual Seminar Series organized by the Chemical Institute of Canada (hosted by Professor Alex Brown).
Karthik had his first doctoral committee meeting, during which he delivered a fantastic talk summarizing his research to date.
Piotr gave an invited lecture in the Department of Chemistry of Purdue University (hosted by Professor Sabre Kais). As in the case of his other recent lectures, this was a virtual presentation (via Webex), so our whole group was able to attend it.
Our paper entitled "Accelerating Convergence of Equation-of-Motion Coupled-Cluster Computations Using the Semi-Stochastic CC(P;Q) Formalism," co-authored by Stephen, Arnab, Emiliano, Jun, and Piotr, which was published online on September 17th, 2020 and included in a special issue of Molecular Physics in honor of Professor Jürgen Gauss, has been assigned a volume number: Mol. Phys. 118, e1817592 (2020).
Arnab passed his second-year oral examination in an impressive manner. Congratulations, Arnab!
Our comprehensive study of the spectroscopy of the V_B^- defect in hexagonal boron nitride, co-authored by Jun and Piotr and written in collaboration with Jeffrey Reimers, Mehran Kianinia, Carlo Bradac, Igor Aharonovich, and Michael Ford, is out: J.R. Reimers, J. Shen, M. Kianinia, C. Bradac, I. Aharonovich, M.J. Ford, and P. Piecuch, "Photoluminescence, Photophysics, and Photochemistry of the V_B^- Defect in Hexagonal Boron Nitride," Phys. Rev. B 102, 144105 (2020).
The revised version of our paper entitled "Isoenergetic Two-Photon Excitation Enhances Solvent-to-Solute Excited-State Proton Transfer", co-authored by Ilias, Stephen, Jun, and Piotr and written in collaboration with Jurick Lahiri, Mehdi Moemeni, Jessica Kline, Maryann Laboe, Babak Borhan, James E. Jackson, Gary J. Blanchard, and Marcos Dantus, which has been submitted to the Journal of Chemical Physics, has been deposited in arXiv; see arXiv:2010.04323.
Our paper co-authored by Emiliano, Ilias, Jun, and Piotr, which resulted from an international collaboration involving several research groups who agreed to participate in a blind-test challenge aimed at determining the full CI energy of benzene using a cc-pVDZ basis set, is out: J.J. Eriksen, T.A. Anderson, J.E. Deustua, K. Ghanem, D. Hait, M.R. Hoffmann, S. Lee, D.S. Levine, I. Magoulas, J. Shen, N.M. Tubman, K.B. Whaley, E. Xu, Y. Yao, N. Zhang, A. Alavi, G.K.-L. Chan, M. Head-Gordon, W. Liu, P. Piecuch, S. Sharma, S.L. Ten-no, C.J. Umrigar, and J. Gauss, "The Ground State Electronic Energy of Benzene," J. Phys. Chem. Lett. 11, 8922 (2020).
Earlier this year, Piotr was named an MSU Foundation Professor. College of Natural Science has published a very nice article about it. As in the case of the University Distinguished Professorship, which Piotr was awarded in 2007, MSU Foundation Professors retain the title for the duration of their service at MSU. The MSU Foundation Professorships also provide discretionary research support for five years.
Another month has passed. With an exception of sporadic visits to our campus offices, we continue working in our homes. Piotr and Karthik are teaching, but this is all a virtual instruction. Here is another update on our papers submitted for publication or revised during the summer months:
As already mentioned, our collaborative paper co-authored by Ilias and Piotr, K.A. O'Hearn, M.W. Swift, J. Liu, I. Magoulas, P. Piecuch, A.C.T. van Duin, H.M. Aktulga, and Y. Qi, "Optimization of the Reax Force Field for Lithium Dioxide using a High Fidelity Charge Model," J. Chem. Phys. 153, 084107 (2020), is out.
Our paper co-authored by Ilias, Stephen, and Piotr, written in collaboration with Jurick Lahiri, Mehdi Moemeni, Jessica Kline, Babak Borhan, James E. Jackson, Gary J. Blanchard, and Marcos Dantus, "Steric Effects in Light-Induced Solvent Proton Abstraction," Phys. Chem. Chem. Phys. 22, 19613 (2020), is out too! The Editors of Physical Chemistry Chemical Physics selected it as one of the 2020 HOT PCCP Articles.
Our paper extending the FCIQMC-driven semi-stochastic CC(P;Q) theory to excited states, co-authored by Stephen, Arnab, Emiliano, Jun, and Piotr, has been published as well: "Accelerating Convergence of Equation-of-Motion Coupled-Cluster Computations Using the Semi-Stochastic CC(P;Q) Formalism," Mol. Phys., published online 17 September 2020, article e1817592.
Our paper entitled "Isoenergetic Two-Photon Excitation Enhances Solvent-to-Solute Excited-State Proton Transfer", co-authored by Ilias, Stephen, Jun, and Piotr and written in collaboration with Jurick Lahiri, Mehdi Moemeni, Jessica Kline, Maryann Laboe, Babak Borhan, James E. Jackson, Gary J. Blanchard, and Marcos Dantus, was revised and resubmitted to the Journal of Chemical Physics.
Our collaborative study co-authored by Jun and Piotr, J.R. Reimers, J. Shen, M. Kianinia, C. Bradac, I. Aharonovich, M.J. Ford, and P. Piecuch, "Photoluminescence, Photophysics, and Photochemistry of the V_B^- Defect in Hexagonal Boron Nitride," has been accepted for publication in Physical Review B.
Last, but not least, our paper co-authored by Emiliano, Ilias, Jun, and Piotr, which resulted from an international collaboration involving several research groups who agreed to participate in a blind-test challenge aimed at determining the full CI energy of benzene using a cc-pVDZ basis set, J.J. Eriksen, T.A. Anderson, J.E. Deustua, K. Ghanem, D. Hait, M.R. Hoffmann, S. Lee, D.S. Levine, I. Magoulas, J. Shen, N.M. Tubman, K.B. Whaley, E. Xu, Y. Yao, N. Zhang, A. Alavi, G.K.-L. Chan, M. Head-Gordon, W. Liu, P. Piecuch, S. Sharma, S.L. Ten-no, C.J. Umrigar, and J. Gauss, "The Ground State Electronic Energy of Benzene," has been accepted for publication in the Journal of Physical Chemistry Letters.
August is about to end, and classes are about to begin, so let us comment on the status of our manuscript submissions mentioned in the previous two news items. Our paper K.A. O'Hearn, M.W. Swift, J. Liu, I. Magoulas, P. Piecuch, A.C.T. van Duin, H.M. Aktulga, and Y. Qi, "Optimization of the Reax Force Field for Lithium Dioxide using a High Fidelity Charge Model" (item (i) in the previous two news items) is out (J. Chem. Phys. 153, 084107 (2020)). Our paper aimed at determining the full CI energy of benzene using a cc-pVDZ basis set: J.J. Eriksen, T.A. Anderson, J.E. Deustua, K. Ghanem, D. Hait, M.R. Hoffmann, S. Lee, D.S. Levine, I. Magoulas, J. Shen, N.M. Tubman, K.B. Whaley, E. Xu, Y. Yao, N. Zhang, A. Alavi, G.K.-L. Chan, M. Head-Gordon, W. Liu, P. Piecuch, S. Sharma, S.L. Ten-no, C.J. Umrigar, and J. Gauss, "The Ground State Electronic Energy of Benzene," which can be found in arXiv (https://arxiv.org/abs/2008.02678), has been resubmitted to the Journal of Physical Chemistry Letters. Our manuscript entitled "Accelerating Convergence of Equation-of-Motion Coupled-Cluster Computations Using the Semi-Stochastic CC(P;Q) Formalism", coauthored by Stephen, Arnab, Emiliano, Jun, and Piotr, which we submitted to a special issue of Molecular Physics in honor of Professor Jürgen Gauss earlier this year, has been accepted for publication!
It is already the middle of August, and we have entered the 6th month of working in our homes during the COVID-19 pandemic, but it has been worth keeping our fingers crossed. From the list of papers (i)-(iv) in the previous news item, papers (i) (submitted to J. Chem. Phys.) and (ii) (submitted to Phys. Chem. Chem. Phys.) have been accepted for publication. We have just received the proofs for paper (i) and paper (ii) can be found online in the PCCP Accepted Manuscript section. Furthermore, we have added a new paper to our list, submitted to ACS Central Science, which resulted from an international collaboration involving several research groups who agreed to participate in a blind-test challenge aimed at determining the full CI energy of benzene using a cc-pVDZ basis set: J.J. Eriksen, T.A. Anderson, J.E. Deustua, K. Ghanem, D. Hait, M.R. Hoffmann, S. Lee, D.S. Levine, I. Magoulas, J. Shen, N.M. Tubman, K.B. Whaley, E. Xu, Y. Yao, N. Zhang, A. Alavi, G.K.-L. Chan, M. Head-Gordon, W. Liu, P. Piecuch, S. Sharma, S.L. Ten-no, C.J. Umrigar, and J. Gauss, "The Ground State Electronic Energy of Benzene." One can find this paper in arXiv at https://arxiv.org/abs/2008.02678. The result of our collaboration with Professors Jeffrey Reimers and Michael Ford and their colleagues in the University of Technology, Sydney, listed as paper (iv) in the previous news item, can be found in arXiv as well, at https://arxiv.org/abs/2006.16474.
Piotr gave an invited talk (via Zoom) during the 2020 Computational and Theoretical Chemistry Virtual Conference Series attended by the PIs funded by the CTC and CCS programs at the Department of Energy.
As mentioned earlier, we normally prefer to wait until our papers are accepted for publication, but the COVID-19 situation is far from normal, so finalizing every new manuscript is very special to us. We are now at the end of June. After submitting the paper entitled "Accelerating Convergence of Equation-of-Motion Coupled-Cluster Computations Using the Semi-Stochastic CC(P;Q) Formalism", coauthored by Stephen, Arnab, Emiliano, Jun, and Piotr, to Molecular Physics in April (we are currently revising it after receiving generally positive reviews), we finalized the following new manuscripts: (i) K.A. O'Hearn, M.W. Swift, J. Liu, I. Magoulas, P. Piecuch, A.C.T. van Duin, H.M. Aktulga, and Y. Qi, "Optimization of the Reax Force Field for Lithium Dioxide using a High Fidelity Charge Model," which we submitted to the Journal of Chemical Physics, (ii) J. Lahiri, M. Moemeni, I. Magoulas, S.H. Yuwono, J. Kline, B. Borhan, P. Piecuch, J.E. Jackson, G.J. Blanchard, and M. Dantus, "Steric Effects in Light-Induced Solvent Proton Abstraction," which we submitted to Physical Chemistry Chemical Physics, (iii) J. Lahiri, M. Moemeni, J. Kline, I. Magoulas, S.H. Yuwono, M. Laboe, J. Shen, B. Borhan, P. Piecuch, J.E. Jackson, G.J. Blanchard, and M. Dantus, "Isoenergetic Two-Photon Excitation Enhances Solvent-to-Solute Excited-State Proton Transfer," which we submitted to the Journal of Chemical Physics, and (iv) J.R. Reimers, J. Shen, M. Kianinia, C. Bradac, I. Aharonovich, M.J. Ford, and P. Piecuch, "Photoluminescence and Photochemistry of the V_B^- Defect in Hexagonal Boron Nitride," which we submitted to Physical Review B. We are keeping our fingers crossed!
Because of the COVID-19 situation, we have been working at home for about 3.5 months. As a result, almost no day passes by without one or more Zoom meetings. Here are the two most recent examples. Piotr attended a perfectly organized Zoom meeting of the International Academy of Quantum Molecular Science, for the first time ever. The attendance was great in spite of the fact that Academy members are in time zones all over the world. In his role as an external reviewer and opponent, he also participated in a doctoral defense at the University of Oslo, again via Zoom. Normally, he would travel to Menton, France, and the University of Oslo, Norway, but this was not possible this time around.
We have just learned that Ilias has been selected to receive a College of Natural Science Dissertation Completion Fellowship during the Fall 2020 Semester. Congratulations, Ilias! You make us all proud.
Piotr gave an invited lecture during the 5th edition of the TSRC Workshop "Low-Scaling and Unconventional Electronic Structure Techniques" (LUEST 2020). As with other meetings during the COVID-19 pandemic, LUEST 2020 was a virtual workshop, i.e., Piotr's lecture was given via Zoom.
Our Science Advances paper on Mg₂, S.H. Yuwono, I. Magoulas, and P. Piecuch, "Quantum Computation Solves a Half-Century-Old Enigma: Elusive Vibrational States of Magnesium Dimer Found," Sci. Adv. 6, eaay4058 (2020), continues to generate significant interest. This time, a nicely written article about it published in MSUToday has been highlighted on the DOE's Office of Science homepage, in Section University and Stakeholder News (note dated June 4, 2020). July 7, 2020 update: The May 11, 2020 article published by College of Natural Science was featured by MSUToday as the July 7, 2020 MSU Pride Point.
After a little more than five years of outstanding and highly productive research work in our group, Emiliano has successfully defended his Ph.D. His doctoral defense (because of the COVID-19 pandemic, via Zoom) was a truly stellar performance. Emiliano - Dr. J. Emiliano Deustua from now on - is going to join Professor Tom Miller's group at Caltech as a postdoc. Please accept our warmest congratulations, Emiliano. The group wishes you many new successes for many years to come.
Our recent Science Advances article, S.H. Yuwono, I. Magoulas, and P. Piecuch, "Quantum Computation Solves a Half-Century-Old Enigma: Elusive Vibrational States of Magnesium Dimer Found," Sci. Adv. 6, eaay4058 (2020), has been featured in the news section of the College of Natural Science website and in MSUToday. The MSUToday article can also be found in EurekAlert! operated by the American Association for the Advancement of Science (this is our third EurekAlert! news release; the previous two dealt with our new approach to the determination of accurate electronic energies using a combination of stochastic wave function sampling and deterministic coupled-cluster computations, posted in January 2018, and our successful coupled-cluster studies of the ⁵⁶Ni nucleus, posted in March 2007). Our department has posted a note about our magnesium dimer work too, which can be found here. Several other news outlets, such as the previously mentioned Phys.org and True Viral News, to mention a couple of examples, have run their stories as well. The College of Natural Science story has also been released by PressReleasePoint. The updated information about the news outlets that have posted stories about our Science Advances article about the magnesium dimer can be found here.
Professor David Maziotti from the Department of Chemistry at the University of Chicago invited Piotr to give a seminar, mostly to his group and other theory students in his department. Piotr's lecture, given by Zoom, was also attended by our group.
Former member of our group, Dr. Maricris Lodriguito Mayes, who defended her Ph.D. in 2007 and who joined the faculty of the Department of Chemistry and Biochemistry at the University of Massachussets Dartmouth in 2014, has been awarded tenure and promoted to Associate Professor. Congratulations, Maricris! The end of the last year and the beginning of this year had a few similar success stories worth mentioning on this occasion. Dr. Jeffrey Gour, who defended his Ph.D. in 2010 and who has had a successful career in software and technology companies since 2011, moved to Microsoft as a Senior Software Engineer earlier this year. Dr. Jesse Lutz moved to the Sandia National Laboratories as a Senior Member of Technical Staff in the Center for Computing Research last fall. Earlier in 2019, Dr. Adeayo Ajala, who defended his Ph.D. in 2017, joined TOK America as a Process Chemist, and Piotr's first graduate student at MSU, Dr. Ian Pimienta, who defended his Ph.D. in 2003, joined the faculty of the University of Pikeville. Last but not least, Dr. Karol Kowalski, who was Piotr's first Postdoctoral Associate and the first Research Assistant Professor in our group (from 1999 to 2004) and who already held a prominent Chief Scientist (Reserch Scientist Level V) position at the Pacific Northwest National Laboratory (PNNL), was promoted last year to the highly prestigious rank of Laboratory Fellow. PNNL recognizes those who have reached the highest levels of scientific achievement and impact with the status of Laboratory Fellow. Congratulations to all! We are very happy about your progress and professional achievements!
Stephen and Christy have become parents! We are all very happy for you, Christy, and your baby daughter Alethia Kirana, Stephen. Please accept our warmest wishes and congratulations.
We are pleased to announce that Ilias was selected as one of the recipients of the 2020 Tracy A. Hammer Graduate Student Award for Professional Development from the College of Natural Science. You can read about it here and, in further detail, here. Our department has posted note about it too. Congratulations, Ilias! You are making us proud.
Over the years, our group has contributed a wide variety of coupled-cluster, equation-of-motion coupled-cluster, and local correlation cluster-in-molecule methods to GAMESS. It is, therefore, very satisfying that our paper G.M.J. Barca, C. Bertoni, L. Carrington, D. Datta, N. De Silva, J.E. Deustua, D.G. Fedorov, J.R. Gour, A.O. Gunina, E. Guidez, T. Harville, S. Irle, J. Ivanic, K. Kowalski, S.S. Leang, H. Li, W. Li, J.J. Lutz, I. Magoulas, J. Mato, V. Mironov, H. Nakata, B.Q. Pham, P. Piecuch, D. Poole, S.R. Pruitt, A.P. Rendell, L.B. Roskop, K. Ruedenberg, T. Sattasathuchana, M.W. Schmidt, J. Shen, L. Slipchenko, M. Sosonkina, V. Sundriyal, A. Tiwari, J.L.G. Vallejo, B. Westheimer, M. Wloch, P. Xu, F. Zahariev, and M.S. Gordon, "Recent Developments in the General Atomic and Molecular Electronic Structure System," J. Chem. Phys. 152, 154102 (2020), is out (the names of the past and present members of our group, who have contributed to GAMESS, are in bold). We would like to thank Professor Mark Gordon from Iowa State University for including us in this effort. Thank you, Mark!
Piotr attended a virtual Zoom meeting of the PIs supported by the Computational Chemical Sciences, Basic Energy Sciences program at the US Department of Energy, during which he gave a lecture entitled "Toward Exact Quantum Chemistry".
Our Science Advances article S.H. Yuwono, I. Magoulas, and P. Piecuch, "Quantum Computation Solves a Half-Century-Old Enigma: Elusive Vibrational States of Magnesium Dimer Found," Sci. Adv. 6, eaay4058 (2020) has been featured by Phys.org ("Quantum Computation Solves an Old Enigma: Finding the Vibrational States of Magnesium Dimer" by Thamarasee Jeewandara).
While we normally prefer to wait until our papers are accepted for publication, the situation created by the COVID-19 pandemic, where we are de facto locked down in our homes and all university operations (teaching, research, service) are conducted in virtual space, is far from normal. This means that any new manuscript is a big deal. Despite the circumstances surrounding the pandemic, after working hard in the last few weeks, using Zoom to communicate among coauthors, we finished writing the manuscript proposing a novel semi-stochastic approach to high-accuracy computations of excited states matching high EOMCC levels, such as EOMCCSDT, at a fraction of the cost. We submitted the manuscript entitled "Accelerating Convergence of Equation-of-Motion Coupled-Cluster Computations Using the Semi-Stochastic CC(P;Q) Formalism", coauthored by Stephen, Arnab, Emiliano, Jun, and Piotr, to a special issue of Molecular Physics in honor of Professor Jürgen Gauss. Let us hope that the editors and reviewers like our work.
Our paper entitled "Quantum Computation Solves a Half-Century-Old Enigma: Elusive Vibrational States of Magnesium Dimer Found", which was accepted for publication in Science Advances in the beginning of the year, is out (Sci. Adv. 6, eaay4058 (2020)). We could not be happier, especially given the new situation we are all in, created by the COVID-19 pandemic.
Stephen has been awarded a College of Natural Science Summer Dissertation Continuation Fellowship. Congratulations, Stephen!
Thanks to the generous funding provided by our joint DARPA project with Professors Marcos Dantus, Gary Blanchard, Babak Borhan, and Ned Jackson, our group's computational resources have been enriched by a powerful 96-core PowerEdge R940 server with 1 TB RAM and about 10 TB disk space. The new system will allow us to perform unprecedented quantum chemistry calculations for the exciting project dealing with super photobases that combines experiment and theory.
Piotr used the Spring break to travel to the United Kingdom. He gave invited lectures in the Department of Physics at King's College London and the Department of Chemistry at the University of Cambridge. In addition to the lectures, he spent some time visiting the groups of his wonderful hosts, Professors George Booth (KCL) and Alex Thom (Cambridge).
In recognition of his scientific accomplishments and contributions to MSU, Piotr has been named an MSU Foundation Professor. In analogy to the University Distinguished Professorship, which MSU awarded to Piotr in 2007, MSU Foundation Professors retain the title for the duration of their service at MSU. The MSU Foundation Professorship also provides discretionary research support for five years, which will benefit our group. As in the case of the University Distinguished Professor title, an award of MSU Foundation Professor is a great honor. Piotr is most grateful to MSU, especially to the Dean of the College of Natural Science, the Senior Vice President for Research and Innovation, and the Provost, who made this happen. He is also grateful to the Chair of our department for support. The entire group is happy about this development and we look forward to the investiture event in the fall. Congratulations, Piotr!
Piotr attended the 60th Sanibel Symposium (St. Simons Island, Georgia, February 16-21, 2020), during which he gave an invited plenary talk combining his more personal remarks about the role of the Quantum Theory Project at the University of Florida in the history of coupled-cluster theory with the recent research results from our group in the area of combining stochastic wave function sampling with deterministic coupled-cluster computations.
Piotr's travels in the new year started by his visit to North Carolina State University, where he gave an invited lecture in the Department of Chemistry (one day before his 60th birthday!).
The College of Natural Science story about Piotr's Xingda Lectureship, which has been followed by a similar news article in MSUToday, has been released by PressReleasePoint.
Time flies, we are already in 2020, the beginning of a new decade! We started the New Year on a high note. Our paper entitled "Quantum Computation Solves a Half-Century-Old Enigma: Elusive Vibrational States of Magnesium Dimer Found", co-authored by Stephen, Ilias, and Piotr, was accepted for publication in Science Advances. Once the paper is out, we will provide more information.

2019

Welcome to the group, Karthik!!
Immediately after his visit to Beijing, Piotr traveled to Shanghai to deliver the inaugural invited Frontier Lecture during the 2nd edition of the international conference entitled "Quantum International Frontiers" (November 18-22, 2019).
During his one-week Xingda Lecture visit to Beijing, Piotr offered a mini-course consisting of three 2-hour lectures to graduate students, postdocs, and faculty of Peking University on the second quantization, many-body perturbation theory, and diagrammatic methods of many-body quantum mechanics.
Piotr was named the Xingda Lecturer by Peking University, China. His Xingda Lecture, which he presented at the College of Chemistry and Molecular Engineering of the Peking University on November 15, 2019, was titled "Approaching Exact Quantum Chemistry by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster Computations". Among other theoretical chemists, who have talked in the Xingda Lecture Series, were Professors Jiali Gao (University of Minnesota), David Manolopoulos (University of Oxford), Todd Martinez (Stanford University), William Miller (University of California, Berkeley), Abraham Nitzan (University of Pennsylvania), George Schatz (Northwestern University), Gregory Voth (University of Chicago), and the 2013 Nobel Laureate Arieh Warshel (University of Southern California). Our department has posted a note about Piotr's Xingda Lectureship, which you can read here. College of Natural Science has published a nice article too, which has been followed by a similar news release in MSUToday. The Xingda Lecture Yearbook, which will have information about Piotr and other 2019 Xingda lecturers, is in preparation. For the earlier versions of the Xingda Lecture Yearbook, previous, current, and future Xingda lectures, and related infirmation, please click here. Congratulations, Piotr!
Piotr attended the Workshop on New Methods for Strongly Correlated Electrons organized in Qingdao, China (October 9-13, 2019), during which he delivered an invited lecture.
Our article entitled "Proton Abstraction Mediates Interactions Between the Super Photobase FR0-SB and Surrounding Alcohol Solvent", co-authored by Ilias, Stephen, and Piotr and our departmental collaborators, including Professors Babak Borhan, James E. Jackson, Marcos Dantus, and Gary J. Blanchard and Jurick Lahiri, Mehdi Moemeni, and Jessica Kline, is out (J. Phys. Chem. B 123, 8448 (2019)).
Piotr gave an invited lecture during the Utah Workshop on Quantum Methods in Molecular and Solid-State Theory (Park City, Utah, September 22-27, 2019).
Piotr traveled to Poland, where he presented an invited lecture during the 8th conference in a series "Current Trends in Theoretical Chemistry", which took place in Cracow from September 1 to 5, 2019. His plan was to continue his European trip and relocate to France to speak at the 20th International Conference on Recent Progress in Many Body-Theories in Toulouse (September 9-13, 2019), but his health problems did not allow him to do it. He delivered his invited talk in Toulouse out of his office at MSU over the internet instead.
Right after returning from Norway, Emiliano attended the 2019 MolSSI Software Summer School held at the Texas Advanced Computing Center in Austin (July 21-24, 2019). Emiliano was invited to serve as an instructor responsible for assisting in teaching best practices in software development using Python and helping teach the quantum chemistry software module during the School. Congratulations, Emiliano! Thank you for helping the School organizers. But this is not the end of our summer stories. Emiliano and Stephen are on their way to Pittsburg to attend the School on Stochastic Approaches to Electronic Structure Calculations organized by MolSSI at the University of Pittsburgh from July 29 to August 2. This will provide them with the excellent opportunity to learn more about the various state-of-the-art Quantum Monte Carlo (QMC) methods, including Diffusion QMC, Variational QMC, Full Configuration Interaction QMC, and Auxiliary Field QMC, and the algorithms used to implement them. Have fun, Emiliano and Stephen!
Emiliano, Jun, and Piotr attended the Tenth Congress of the International Society for Theoretical Chemical Physics (ISTCP-X) in Tromsø, Norway (July 11-17, 2019). Emiliano and Jun presented posters and Piotr gave an invited lecture in the symposium entitled "Emergent Electronic Structure Methods". Emiliano's poster presentation "Accurate Electronic Energies by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster and Equation-of-Motion Coupled-Cluster Computations", co-authored by Ilias, Stephen, Jun, and Piotr, was awarded the Best Poster Award sponsored by the Journal of Computational Chemistry and the International Journal of Quantum Chemistry, published by Wiley. Please accept our warmest congratulations, Emiliano!
Piotr attended the 56th Meeting of the International Academy of Quantum Molecular Science (IAQMS) in Menton, France (July 6-7, 2019). Since this was Piotr's first Academy meeting after his election to IAQMS in 2018, he was asked to give a lecture introducing himself to the Academy members. The title of his talk in Menton was "Quantum Chemistry and Physics: My Academic Trajectory and Most Recent Interests."
Stephen and Christy are now husband and wife! Christy, Stephen: Please accept our warmest congratulations. We wish you a lifetime of love and happiness in your wonderful journey together.
Piotr traveled to Telluride, Colorado, where he gave an invited lecture during the TSRC Workshop "New Frontiers in Electron Correlation" (June 10-14, 2019).
Our article entitled "Application of the Coupled-Cluster CC(P;Q) Approaches to the Magnesium Dimer", co-authored by Stephen, Ilias, Jun, and Piotr, published in Molecular Physics and released online on January 8, 2019, has been assigned volume and page numbers (Mol. Phys. 117, 1486 (2019)).
Ilias has been awarded a College of Natural Science Summer Dissertation Continuation Fellowship. Congratulations, Ilias!
Our paper "Accurate Excited-State Energetics by a Combination of Monte Carlo Sampling and Equation-of-Motion Coupled-Cluster Computations", co-authored by Emiliano, Stephen, Jun, and Piotr, has been published in the Journal of Chemical Physics as a Communication (J. Chem. Phys. 150, 111101 (2019)).
Piotr gave an invited lecture in the Department of Chemistry of the University of Michigan in Ann Arbor.
Emiliano gave an outstanding Physical Chemistry Seminar in our department entitled "High-Accuracy Electronic Energetics by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster Computations", summarizing much of his PhD research to date and greatly impressing the audience. Wonderful job, Emiliano!
The previously published College of Natural Science article about Emiliano's Phase-II MolSSI Software Fellowship made the MSU News Twitter post and MSUToday Pride Point (follow go.msu.edu/DtH).
Our New Year good news continue. As mentioned earlier, at the end of 2018, Emiliano learned that he has been awarded a prestigious Phase-II MolSSI Software Fellowship. We have just been informed that our Department has posted a very nice note about Emiliano's success, which can be read here. College of Natural Science has come up with a wonderful article too. Once again, our warmest congratulations, Emiliano!
We started the New Year with great news. Our article entitled "Application of the Coupled-Cluster CC(P;Q) Approaches to the Magnesium Dimer", co-authored by Stephen, Ilias, Jun, and Piotr, has just been published online (Mol. Phys., in press; published online: 8 January, 2019).

2018

Although this may be the last piece of news in 2018, it is a wonderful development that we are very happy about. Emiliano has learned that he has been awarded a high-profile Phase-II MolSSI Software Fellowship, which is an 18-month extension of his previous 6-month Phase-I Fellowship. As previously mentioned, the Phase-I Fellowship has supported Emiliano's doctoral work from July 1 to December 31, 2018. The Phase-II award extends this support until June 30, 2020 or the date of Emiliano's graduation, whichever comes first. Succeeding with Phase I was already a great Emiliano's success. Extending his Phase-I Fellowship to a much longer Phase II is an even larger story, since only the Phase-I Fellows can apply for Phase II by showing significant progress to date and proposing new ideas for an 18-month extension period. This is the first time when these prestigious fellowships have been awarded to an MSU student, so Emiliano is making all of us proud. Congratulations, Emiliano!
Welcome to the group, Arnab!!
Piotr gave an invited lecture during the special teleconference session that was part of the Mainz-Kobe Joint Workshop on "Solving the Full Configuration Interaction Problem", organized at RIKEN Center for Computational Science in Kobe, Japan, from November 26 to 27, 2018.
Piotr visited Virginia Tech, where he gave an invited lecture in the Department of Chemistry and spent some time at the Molecular Sciences Software Institute.
Piotr traveled to Georgia, where he gave a series of invited lectures at the Center for Computational Quantum Chemistry at the University of Georgia, the Department of Chemistry at Emory University, and the Department of Chemistry and Biochemistry at Georgia Institute of Technology.
Our Communication entitled "Approaching Exact Quantum Chemistry by Cluster Analysis of Full Configuration Interaction Quantum Monte Carlo Wave Functions", co-authored by Emiliano, Ilias, Jun, and Piotr, appeared in J. Chem. Phys. 149, 151101 (2018).
Piotr traveled to China, where he gave an invited Frontier Lecture during the international conference "Quantum International Frontiers 2018", organized in Changsha from October 17 to 21, 2018.
Piotr visited North Carolina State University, where he gave an invited lecture in the Department of Chemistry.
Emiliano traveled to Blacksburg, Virginia, to attend the Kickoff Bootcamp for Phase-I MolSSI Software Fellows, which was held at Virginia Tech from July 30 to August 3, 2018. Congratulations, once again, Emiliano, on being awarded the Phase-I MolSSI Software Fellowship!
Piotr gave an invited lecture during the 28th Canadian Symposium on Theoretical and Computational Chemistry (CSTCC 2018), which was held in Windsor, Ontario from July 15 to 19, 2018.
Piotr traveled to France, where he gave an invited lecture during the international conference "Strong Correlation in Electronic Structure Theory", a satellite symposium to the 16th International Congress of Quantum Chemistry, held in Strasbourg from June 24 to June 27, 2018.
Emiliano, Ilias, Jun, and Stephen presented posters during the 50th Midwest Theoretical Chemistry Conference, which was held at the University of Chicago from June 21 to June 23, 2018. Emiliano won one of the Journal of Physical Chemistry Best Student Poster Awards. Congratulations, Emiliano! Well done, group!
Our group's computational resources have been enriched by a powerful 20-core Dell Precision 7920 workstation with 512 GB RAM and more than 5 TB disk space. We are very excited about it!
Piotr has been elected to the International Academy of Quantum Molecular Science. In its 51-year history, the Academy, headquartered in Menton, France, has inducted only 180 members. Among them are pioneers of quantum theory and molecular quantum science and Nobel Prize winners, including Louis de Broglie, Kenichi Fukui, Gerhard Herzberg, Roald Hoffmann, Martin Karplus, Walter Kohn, William Lipscomb, Rudolph Marcus, Robert Mulliken, Linus Pauling, John Pople, John van Vleck, and Arieh Warshel. Among the activities of the Academy are the organization of International Congresses of Quantum Chemistry and the attribution of medals to young members of the scientific community who have distinguished themselves by important contributions to molecular quantum science. Our Department has posted a note about this newest Piotr's honor, which can be read here. College of Natural Science (CNS) has published a nice announcement too (which could be seen on the CNS website until early 2020), which has been followed by an article in MSUToday (one can also find the College of Natural Science article on the PressReleasePoint website). Congratulations, Piotr!
Piotr gave an invited talk during the joint Annual Workshop on Recent Developments in Electronic Structure Methods (ES18) and Penn Conference in Theoretical Chemistry (PCTC18), organized on the campus of the University of Pennsylvania from June 10 to June 14, 2018.
Piotr traveled to Telluride, Colorado, where he gave an invited lecture during the TSRC Workshop "Low-Scaling and Unconventional Electronic Structure Techniques" (LUEST 2018; June 4-8, 2018).
Emiliano has been awarded a prestigious Phase-I MolSSI Software Fellowship, which will support his doctoral work from July 1 to December 31, 2018. MolSSI, which stands for the Molecular Sciences Software Institute, located at Virginia Tech and funded by NSF, promotes the development of software infrastructure needed to enable the computational molecular science community to tackle important chemistry problems. MolSSI awards competitive fellowships to graduate students and postdoctoral associates in the United States pursuing software development projects. The most recent competition for these awards was exceptionally strong; only 10 out of nearly 50 proposals were selected, placing Emiliano in a very elite group. Our Department has posted a nice note about Emiliano's success, which can be accessed by following this link. College of Natural Science (CNS) has come up with a very nice story too (unfortunately, no longer available on the CNS website), which has been followed by an article in MSUToday (one can also find the College of Natural Science news release on the PressReleasePoint website). Congratulations, Emiliano!
Stephen has again received the Education Merit Award for Excellence in Teaching, this time for the Spring Semester of 2018. Way to go, Stephen!
Piotr visited the Chemical Theory Center at the University of Minnesota, where he gave an invited lecture.
Piotr gave an invited lecture entitled "Toward Exact Quantum Chemistry: High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions" within a Theory Seminar series organized by the National Superconducting Cyclotron Laboratory at Michigan State University.
Piotr attended the international workshop on "Many-Body Perturbation Theories in Modern Quantum Chemistry and Nuclear Physics", held at CEA Saclay in France from March 26 to March 30, 2018, where he delivered two invited lectures. The first of the two lectures, which was also the very first talk of the workshop, was the introduction to the single-reference many-body perturbation theory and its diagrammatic representation. The second lecture given by Piotr focused on the CC(P;Q) methodology and its utility in obtaining high-level coupled-cluster energetics through a combination of the stochastic Monte Carlo and deterministic CC(P;Q) ideas.
Emiliano has been awarded a College of Natural Science Summer Dissertation Continuation Fellowship. Congratulations, Emiliano!
Our newest 20-core Dell Precision 7920 workstation, equipped with 192 GB RAM and more than 4 TB disk space, has just arrived! It is a nice addition to our group's 32-core PowerEdge R910 servers from Dell and other computational resources that we can access at MSU, summarized in a Hardware section of this website.
Piotr visited Washington University in St. Louis, where he gave an invited lecture in the Department of Chemistry.
Piotr traveled to Dallas, Texas, where he gave an invited talk during the 27th Austin Symposium on Molecular Structure and Dynamics (March 3-5, 2018).
Ilias and Eleni have become parents! We are all very happy for you, Eleni, and your baby daughter Maria, Ilias. Please accept our warmest wishes and congratulations.
Stephen passed his second-year oral examination. Congratulations, Stephen!
Despite not appearing until December 20th, 2017, the College of Natural Science (CNS) web story (unfortunately, no longer available on the CNS website) on our work published in the December 1, 2017 issue of Physical Review Letters was the top viewed CNS article in December and among the top views articles for all of 2017! We would like to thank Professor Robert Maleczka, Chair of our department, for letting us know about it.
Our article entitled "Application of the CC(P;Q) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer", co-authored by Ilias, Nick, Jun, and Piotr, published in the Journal of Physical Chemistry A and released online on December 29, 2017, has been assigned volume and page numbers (J. Phys. Chem. A 122, 1350 (2018)).
Stephen has received the Education Merit Award for Excellence in Teaching for the Fall Semester of 2017. Congratulations, Stephen!
We started the New Year on a high note. The news about our work "Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions", co-authored by Emiliano, Jun, and Piotr and published in the December 1, 2017 issue of Physical Review Letters (Phys. Rev. Lett. 119, 223003 (2017)), which was first posted by the College of Natural Science at MSU, followed by the University Research Highlight note on the DOE's Office of Science homepage, has now been published, in a slightly modified form, by MSUToday. Furthermore, the MSUToday news release has been added to AAAS EurekAlert! (this is our second EurekAlert! news release; the first one, posted in 2007, dealt with our successful coupled-cluster studies of the ⁵⁶Ni nucleus). There already are several other news outlets that feature our story. They can be found, for example, here.

2017

This may be the last news in 2017. Two days before the end of the year, our manuscript entitled "Application of the CC(P;Q) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer", co-authored by Ilias, Nick, Jun, and Piotr, was accepted for publication in the Journal of Physical Chemistry A. More information about it already in 2018!
After five years of exceptional research work in our group, Ayo has successfully defended his Ph.D. His doctoral defense was fantastic. Ayo - Dr. Adeayo Ajala from now on - is going to join Professor Francesco Paesani's group at the University of California San Diego as a postdoc. Please accept our warmest congratulations, Ayo. The group wishes you many new successes for many years to come.
Our paper entitled "Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions", co-authored by Emiliano, Jun, and Piotr, which proposes a radically new approach to the determination of accurate electronic energies that are numerically equivalent to the results of full CCSDT, full CCSDTQ, etc. calculations, even when higher-than-two-body clusters become significant, which has been accepted for publication in Physical Review Letters, is out (Phys. Rev. Lett. 119, 223003 (2017)). College of Natural Science (CNS) has come up with a very nice story about it (unfortunately, no longer available on the CNS website). The same story has been posted as a University Research Highlight on the DOE's Office of Science homepage (see the University and Stakeholder News, note dated December 21, 2017) and in Phys.org. Our Department has posted a nice note too, which you can read by following this link.
Piotr visited the University of Nevada, Reno, where he gave a lecture in the Department of Chemistry.
Our article entitled "Combining Active-Space Coupled-Cluster Approaches with Moment Energy Corrections via the CC(P;Q) Methodology: Connected Quadruple Excitations", co-authored by Nick, Jun, and Piotr, published in Molecular Physics and released online on July 25, 2017, has been assigned volume and page numbers (Mol. Phys. 115, 2860 (2017)).
Our article entitled "Systematic Design of Active Spaces for Multi-Reference Calculations of Singlet-Triplet Gaps of Organic Diradicals, with Benchmarks against Doubly Electron-Attached Coupled-Cluster Data", co-authored by Jun, Ayo, and Piotr, and our collaborators from the University of Minnesota, Samuel Stoneburner and Professors Donald Truhlar and Laura Gagliardi, appeared in J. Chem. Phys. 146, 164120 (2017).
Our article entitled "Intricacies of van der Waals Interactions in Systems with Elongated Bonds Revealed by Electron-Groups Embedding and High-Level Coupled-Cluster Approaches", co-authored by Jun and Piotr, and our collaborators from the Lodz University of Technology and University of Warsaw, Poland, including Ewa Pastorczak, Michal Hapka, and Professor Katarzyna Pernal, is out (J. Chem. Theory Comput. 13, 5404-5419 (2017)).
Piotr traveled to Munich, Germany and Wisla, Poland. While in Munich, he gave an invited talk during the Eleventh Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017; August 27 - September 1, 2017). In Wisla, he delivered an invited lecture during the 15th Central European Symposium on Theoretical Chemistry (CESTC 2017; September 3-6, 2017) honoring Professor Bogumil Jeziorski from the University of Warsaw.
Piotr gave two invited talks at the 254th American Chemical Society National Meeting in Washington, DC (August 20-24, 2017). One of them was to honor Professor Ben Levine from our department, who received one of the Journal of Physical Chemistry Lectureship Awards.
Our article entitled "Combining Active-Space Coupled-Cluster Approaches with Moment Energy Corrections via the CC(P;Q) Methodology: Connected Quadruple Excitations", co-authored by Nick, Jun, and Piotr, has been published online (Mol. Phys., in press; published online: 25 July, 2017).
Ayo attended the 2017 American Conference on Theoretical Chemistry (ACTC 2017) in Boston, Massachusetts (July 16-21, 2017), where he presented a poster on his work with Jun and Piotr on the active-space doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods.
Our article entitled "Femtosecond Real-Time Probing of Reactions MMXVII: The Predissociation of Sodium Iodide in the A 0⁺ State", co-authored by Ilias and Piotr and our departmental collaborators, Professor Marcos Dantus, Gennady Rasskazov, Muath Nairat, and Dr. Vadim V. Lozovoy, published in Chemical Physics Letters and released online on February 9, 2017, has been assigned volume and page numbers (Chem. Phys. Lett. 683, 121 (2017)).
All members of our group attended the 49th Midwest Theoretical Chemistry Conference, which was held at Michigan State University from June 1 to June 3, 2017. Ayo gave a contributed talk and Emiliano, Ilias, and Jun presented posters. Ilias and his collaborator from the Department of Chemical Engineering and Materials Science, Jialin Liu, who is a graduate student in the group of Professor Yue Qi, won one of the Journal of Physical Chemistry Best Student Poster Awards (pictured here). Congratulations, Ilias! Well done, group!
Ilias has received the Education Merit Award for Excellence in Teaching for the Spring Semester of 2017. Way to go, Ilias!
Ilias passed his second-year oral examination. Congratulations, Ilias!
Our article entitled "Electron-Attached Equation-of-Motion Coupled-Cluster Methods with an Active-Space Treatment of Three-Particle-One-Hole and Four-Particle-Two-Hole Excitations", co-authored by Ayo, Jun, and Piotr, is out (J. Phys. Chem. A 121, 3469 (2017)).
Ayo gave a superb Physical Chemistry Seminar in our department entitled "Recent Progress in the Electron-Attached, Ionized, and Active-Space Equation-of-Motion Coupled-Cluster Methodologies", summarizing much of his PhD research to date and impressing the audience. Great job, Ayo!
Piotr was selected as the 2017 Lawrence J. Schaad Lecturer in Theoretical Chemistry by Vanderbilt University. The lectureship is named after the late Lawrence Joseph Schaad, who was a professor of chemistry at Vanderbilt University and who remains an icon and inspiration in the field of theoretical chemistry. The lectureship was established by Professor Schaad's wife, Nancy, in tribute to her late husband and his legacy in theoretical chemistry. College of Natural Science (CNS) has posted a note about it, which one could read on the CNS website until early 2020 (one can still find it on the PressReleasePoint website). A similar note has appeared in MSUToday (for a departmental note, please click here). Congratulations, Piotr!
Welcome to the group, Stephen!!
Ayo has been awarded a College of Natural Science Summer Dissertation Completion Fellowship. Congratulations, Ayo!
Our article entitled "Femtosecond Real-Time Probing of Reactions MMXVII: The Predissociation of Sodium Iodide in the A 0⁺ State", co-authored by Ilias and Piotr and our departmental collaborators, Professor Marcos Dantus, Gennady Rasskazov, Muath Nairat, and Dr. Vadim V. Lozovoy, has been published online (Chem. Phys. Lett., in press; corrected proof; published online: 9 February 2017).
Piotr gave an invited talk during the 57th Sanibel Symposium within a special one-day session recognizing the 50th anniversary of Jiří Čížek's 1966 paper on coupled-cluster theory (St. Simons Island, Georgia, February 19-24, 2017). Piotr's talk, given right after the initial presentation by Professor Josef Paldus, focused on the mathematical and physical origins of the exponential wave function ansatz followed by a discussion of the content and significance of the 1966 paper by Professor Jiři Čížek.
Piotr traveled to Goa, India, where he gave an invited lecture during the International Conference "Recent Advances in Many-Electron Theory (RAMET-2017)" on the occasion of Professor Debashis Mukherjee's 70th birthday (February 9-12, 2017).
Ilias gave an excellent Physical Chemistry Seminar in our department entitled "Approximate Coupled-Cluster Methods in the Strongly Correlated Regime", as part of his graduate degree requirements. Way to go, Ilias!
Piotr gave an invited talk during the GAMESS7557SSEMAG Palindromic Birthday Theory Symposium on the occasion of Professor Mark S. Gordon's 75th and Professor Kim K. Baldridge 57th birthdays in Lihue, Hawaii (January 16-18, 2017).

2016

In recognition of his contributions to the chemical sciences and the advancement of the profession, Piotr has been named a Fellow of the Royal Society of Chemistry. College of Natural Science (CNS) has posted a note about it, which one could read on the CNS website until early 2020. A similar note has appeared in MSUToday (for a departmental note, please click here). The story made the December 15, 2016 MSUToday Daily Pride Point (follow go.msu.edu/mKy). One can also find it on the PressReleasePoint website. Congratulations, Piotr!
After five years of impressive and highly productive research work in our group, Nick has successfully defended his Ph.D. His doctoral defense was a truly stellar performance. Nick - Dr. Nicholas Bauman from now on - is going to join Professor Rodney Bartlett's group at the University of Florida as a postdoc. Please accept our warmest congratulations, Nick. The group wishes you many new successes for many years to come.
Ilias had his first Guidance Committee meeting, where he presented important new results for the potential energy curve and vibrational term values of the challenging beryllium dimer obtained using various coupled-cluster methods with triply and quadruply excited clusters, especially methods belonging to the CC(P;Q) family and their completely renormalized and active-space predecessors, tested against the full CCSDT and CCSDTQ data and experiment, demonstrating the utility of the computer codes developed in recent years by Jun and Nick in such applications.
Piotr visited the Department of Chemistry at Rice University, where he gave two lectures, one in the department and another one in the research group of Professor Gustavo Scuseria, who served as his host during the visit.
Piotr gave an invited talk during the EMN Meeting on Computation and Theory (Energy, Materials, and Nanotechnology) in Las Vegas, Nevada (October 10-14, 2016).
Based on exemplary performance as a General Chemistry Lab Teaching Assistant during the 2015-2016 academic year, Ayo has been selected as a recipient of a travel award to be used to support his travel to a conference. Congratulations, Ayo!
Immediately after returning from Seattle, Piotr gave a series of seven lectures in Poland. He gave an invited talk at the 7th Conference "Current Trends in Theoretical Chemistry" in Cracow (September 4-8, 2016). He then lectured at the University of Silesia (on the invitation of Professors Stanislaw Kucharski and Monika Musial), Lodz University of Technology (two lectures on the invitation of Professors Katarzyna Pernal and Piotr Paneth), Wroclaw University of Technology (on the invitation of Professors Szczepan Roszak and Andrzej Sokalski), and University of Warsaw (on the invitation of Professors Bogumil Jeziorski, Lucjan Piela, and Leszek Stolarczyk). He also delivered a special guest lecture for the students and staff of the Adam Mickiewicz High School No. 3 in Wroclaw (on the occasion of the 70th anniversary of establishing the school).
Piotr traveled to Seattle, Washington, where he gave an invited lecture during the International Conference "Theory and Applications of Computational Chemistry 2016 (TACC 2016)" (August 28 - September 2, 2016).
Our article entitled "Coupled-Cluster Interpretation of the Photoelectron Spectrum of Ag₃^-", co-authored by Nick, Jared, and Piotr, is out (J. Chem. Phys. 145, 084306 (2016)).
Emiliano passed his second-year oral examination. Congratulations, Emiliano!
Adeayo, Emiliano, Ilias, Nick, and Piotr attended the Ninth Congress of the International Society for Theoretical Chemical Physics (ISTCP-IX) in Grand Forks, North Dakota (July 17-22, 2016). Adeayo, Emiliano, Ilias, and Nick presented posters and Piotr gave an invited lecture in the symposium entitled "Emerging Methods for Quantum N-body Problem". Piotr also co-organized the largest ISTCP-IX symposium, which was dedicated to Electronic Structure Theory and internally entitled "Advances in Electron Correlation: From Strongly Correlated to Large Systems".
Our article entitled "Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg_n^0,±1, n = 1-7", co-authored by Jared, Jun, and Piotr, and our collaborators from the University of Minnesota (Professor Donald G. Truhlar and Duanmu Kaining) and Brazil (Drs. Orlando Roberto-Neto and Francisco B. C. Machado), appeared in J. Phys. Chem. C 120, 13275 (2016).
Immediately after returning from Washington University in St. Louis, Piotr traveled to Telluride, Colorado, where he gave an invited lecture during the TSRC Workshop "Low-Scaling and Unconventional Electronic Structure Techniques" (LUEST 2016; June 1-5, 2016).
Emiliano and Nick have received Education Merit Awards for Excellence in Teaching for the Spring Semester of 2016. Congratulations, Emiliano and Nick!
May 6, 2016: Further update on Piotr's one-semester visit to Washington University in St. Louis (WUSTL). In addition to a collaboration with Professor Richard Mabbs in the area of photoelectron spectroscopy, Piotr taught a combined, chemistry plus physics, one-semester graduate course entitled "Algebraic and Diagrammatic Methods for Many-Fermion Systems", called CHEM 580 and PHYSICS 580 (Special Topics in Physical Chemistry). This quite unique, advanced, and intense course, offered throughout the entire Spring 2016 Semester, was taken by students at WUSTL, enrolled in CHEM 580 and PHYSICS 580, and, simultaneously, by students at MSU, enrolled in the parallel CEM 993 (Advanced Topics in Quantum Chemistry) class (Ilias was among the MSU students enrolled in CEM 993). What was special about this class is the fact that the real-time, extended, 90-minute morning lectures at WUSTL, offered three times a week throughout the entire Spring 2016 Semester (MWF, 8:30-10:00 am), were video-recorded in high definition by the Teaching Center at WUSTL. They were then made available, on the same day, in the Blackboard system at WUSTL, which the MSU students enrolled in CEM 993 were allowed to access. Only a few hours later, the same lecture videos were released on the main CHEM 580/PHYSICS 580 course website and on YouTube. They can be found on YouTube by searching for 'Chem 580'. Here is the YouTube link to lecture 1. One can access the entire lecture series on YouTube by using the link 'https://www.youtube.com/results?search_query=Chem+580&sp=CAMSAhAB'. The resulting online lecture series of 44 videos, including 39 90-minute lectures, two 50-minute lectures, and one additional 4 hour 50 minute lecture split into three parts, is a rather unique, self-contained, and useful resource for graduate and undergraduate students and researchers interested in learning advanced methods of quantum chemistry and many-body theory. Piotr's video-recorded lectures are traditional chalk and blackboard classes, with students in a classroom following his derivations. They are not staged or pre-recorded, i.e., they are as realistic as any live lecture can be. In fact, students of CEM 993 at MSU attended regular evening MWF classes in our Chemistry Building, where lectures recorded at WUSTL were replayed on large monitors available in Room 323 throughout the entire Spring 2016 Semester. Each of these evening online classes at MSU, run in parallel with the real-time morning classes at WUSTL, was preceded by Skype discussion sessions, where Piotr answered questions regarding lectures, homework assignments, and exams that students of CEM 993 at MSU might have. Thanks to the use of high-definition lecture videos and other online materials, including lecture notes, original and review articles, and elaborate solution keys for homework and exam problems available in the Blackboard system, students at both universities were engaged in the same educational activities, learning advanced quantum chemistry and many-body theory, which are rarely offered at universities in such a comprehensive way, in highly effective manner. Students at both universities attended identical lectures (real-time lectures given by Piotr at WUSTL and video-recorded lectures replayed in a classroom setting at MSU), solved the same sets of homework assignments, and wrote the same midterm and final exams.
Nick has been awarded a College of Natural Science Summer Dissertation Completion Fellowship. Congratulations, Nick!
Our article entitled "Ab Initio Coupled-Cluster and Multi-Reference Configuration Interaction Studies of the Low-Lying Electronic States of 1,2,3,4-Cyclobutanetetraone", co-authored by Jared, Nick, Jun, and Piotr, and our collaborator from the University of North Texas, Professor Weston Thatcher Borden, published in Molecular Physics and released online on December 9, 2015, has been assigned volume and page numbers (Mol. Phys. 114, 695 (2016)).
Piotr traveled to Dallas, Texas, where he gave an invited lecture during the 26th Austin Symposium on Molecular Structure and Dynamics (March 5-7, 2016).
Ayo and Danielle have their first baby! We are all very happy for you and your family, Ayo. Please accept our warmest congratulations.
During his visit at Washington University in St. Louis, Piotr gave two invited lectures. The first one, presented in the Department of Physics, was entitled "Understanding Photochemistry, Multi-photon Ionization, and Photoelectron Spectra with the Equation-of-Motion Coupled-Cluster Theory". The second one, entitled "Utility of New Generations of Coupled-Cluster Methods and Algorithms in the Examination of Catalytic, Structural, and Optical Properties of Gold Nanoparticles", was given in the Department of Chemistry. This increases the total number of talks that Piotr gave at Washington University in St. Louis to four (he gave two lectures in 2014).
Piotr will spend the Spring 2016 semester in the Department of Chemistry at Washington University in St. Louis as a Clark Way Harrison Distinguished Visiting Professor. In addition to collaborative research, Piotr will teach a graduate chemistry and physics course on algebraic and diagrammatic methods for many-fermion systems, similar to our CEM 993 (referred to as CHEM 580 and PHYSICS 580 in the Washington University in St. Louis course listing system).

2015

Piotr traveled to Honolulu, Hawaii, where he gave an invited lecture during the 2015 International Chemical Congress of Pacific Basin Societies (Pacifichem 2015), December 15-20, 2015, and co-organized one of the Pacifichem 2015 symposia. Immediately after returning from the congress, he and Jared attended Jared's official graduation ceremony (Jared defended his Ph.D. in September).
Our article entitled "Ab Initio Coupled-Cluster and Multi-Reference Configuration Interaction Studies of the Low-Lying Electronic States of 1,2,3,4-Cyclobutanetetraone", co-authored by Jared, Nick, Jun, and Piotr, and our collaborator from the University of North Texas, Professor Weston Thatcher Borden, submitted to Molecular Physics, has just been released online (Mol. Phys., in press; published online: 9 December 2015).
Piotr's postdoctoral mentor, collaborator, and friend, Professor Josef Paldus, who is a Distinguished Professor Emeritus in the Department of Applied Mathematics at the University of Waterloo, won the highly prestigious 2015 Neuron Award in Chemistry. Please accept our warmest congratulations, Joe! A very nice video profile, in which Piotr and Professors Rudolf Zahradnik and Pavel Hobza comment on the significance of Professor Paldus' theoretical chemistry research and his wonderful personality, can be found on YouTube.
Welcome to the group, Ilias!!
Emiliano had his first Guidance Committee meeting, where he presented important new results on benchmarking various equation-of-motion coupled-cluster methods with approximate treatments of triple excitations against the full EOMCCSDT and active-space EOMCCSDt data, which he obtained using the recently developed Jun's EOMCC codes.
Nick gave a fantastic Physical Chemistry Seminar in our department entitled "Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC(P;Q) Formalism, with Applications to Reaction Profiles and Singlet-Triplet Gaps", summarizing much of his PhD research to date and impressing the audience. Great job, Nick!
Emiliano gave an exciting Physical Chemistry Seminar in our department entitled "The Full Configuration Interaction Quantum Monte Carlo Method", as part of his graduate degree requirements. Way to go, Emiliano!
Piotr visited the Department of Chemistry and the Theoretical Chemistry Institute at the University of Wisconsin - Madison, where he gave an invited lecture.
Piotr gave an invited lecture within the Fall 2015 Seminar Series entitled "Theory of Ultrafast Physical and Chemical Processes" organized by the Center of Research Excellence in Complex Materials at Michigan State University.
Our article entitled "Benchmarking the Completely Renormalised Equation-of-Motion Coupled-Cluster Approaches for Vertical Excitation Energies", co-authored by Jared, Ayo, and Piotr, submitted to a special issue of Molecular Physics honoring Professor Sourav Pal, is out (Mol. Phys. 113, 3085 (2015)).
After five years of great and highly productive research work in our group, Jared has successfully defended his Ph.D. His doctoral defense was a truly stellar performance. Jared - Dr. Jared Hansen from now on - is going to join Professor Paul Zimmerman's group at the University of Michigan as a postdoc. Please accept our warmest congratulations, Jared. The group wishes you many new successes for many years to come.
Piotr gave an invited talk at the 250th American Chemical Society National Meeting in Boston, Massachusetts (August 16-20, 2015).
Ayo, Jared, Jun, and Nick attended the 47th Midwest Theoretical Chemistry Conference, which was held at the University of Michigan in Ann Arbor from June 26 to June 28, 2015. Ayo and Jun presented posters and Jared and Nick gave contributed talks.
One of our most frequently cited articles, P. Piecuch and M. Wloch, "Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian," J. Chem. Phys. 123, 224105-1 - 224105-10 (2005), was identified by Thomson Reuters Web of Science as a Highly Cited Paper. According to Web of Science, as of January/February 2015, this paper received enough citations to place it in the top 1 percent of its academic field (Physics) based on a highly cited threshold for the field and publication year (data taken from Thomson Reuters Essential Science Indicators).
Piotr traveled to China, where he gave an invited lecture during the international conference "Recent Advances in Electronic Structure Theory (RAEST2015)", a satellite symposium to the 15th International Congress of Quantum Chemistry, held in Nanjing from June 1 to June 6, 2015.
Ayo got married. Warmest congratulations, Ayo!
Piotr went to France to attend the international workshop on "Near-Degenerate Systems in Nuclear Structure and Quantum Chemistry from Ab-Initio Many-Body Methods", held at CEA Saclay from March 30 to April 2, 2015, where he delivered an invited lecture on molecular applications of the equation-of-motion coupled-cluster theory.
Jared has been selected to receive a College of Natural Science Summer Dissertation Completion Fellowship. Way to go, Jared!
Jared and Pam have their first baby! We are all very happy for you and your family, Jared! Please accept our warmest congratulations.
Piotr gave three (two invited and one regular) talks at the 249th American Chemical Society National Meeting in Denver, Colorado (March 22-26, 2015).
Emiliano has already satisfied our graduate school cumulative examination requirements, accumulating more than the required points that graduate students in the MSU Chemistry Department must collect by the time of the second-year oral examination, in a little over one semester. Congratulations, Emiliano!
Our close collaborator and friend, Professor Mark Gordon, who is a Frances M. Craig Chair and a Distinguished Professor of Chemistry at Iowa State University, won the highly prestigious 2015 ACS Award in Theoretical Chemistry. Please accept our warmest congratulations, Mark! A very nice article about this wonderful development, written by Elizabeth Wilson and published in C&EN 93(5), 38 (2015), quotes Piotr, who was asked to comment on the significance of Professor Gordon's research for the field of theoretical chemistry (if you have access to C&EN, you can read this article here).
Piotr has been elected a Distinguished Fellow of the Kosciuszko Foundation Collegium of Eminent Scientists, which honors scientists of Polish origin and ancestry who have achieved recognition in the United States. Piotr joins an impressive group of Kosciuszko Foundation Eminent Scientists that includes four Nobel laureates as well as MSU Professors Robert Bandurski, Richard Lenski, and Timothy Zacharewski. College of Natural Science has posted a note about it and a similar article has appeared in MSUToday (for a departmental note, please click here). Congratulations, Piotr!
Our short article entitled "Dealing with Chemical Reaction Pathways and Electronic Excitations in Molecular Systems via Renormalized and Active-Space Coupled-Cluster Methods", co-authored by Marta Wloch (Piotr's former postdoctoral associate, who presently is an Assistant Professor at Oakland University), Jeff Gour (Piotr's former Ph.D. student, who graduated in 2010 and who was an NSF Graduate Research Fellow in our group), Wei Li (Piotr's former postdoctoral associate, who presently is an Associate Professor at Nanjing University), Jesse Lutz (Piotr's former Ph.D. student, who graduated in 2011), and Piotr appeared in AIP Conf. Proc. 1642, 172 (2015).
Welcome to the group, Emiliano!!

2014

Piotr went to Pune, India, where he gave an invited keynote lecture during the Fourtheenth Theoretical Chemistry Symposium (TCS 2014), December 18-21, 2014.
Jun has renewed his postdoctoral appointment with us for another year. Thank you, Jun, for your fantastic contributions to our research and group activities.
Jared gave an exciting Physical Chemistry Seminar in our department entitled "Understanding Photochemistry and Catalysis with Highly Correlated Electronic Structure Methods", summarizing much of his PhD research to date and impressing the audience. Great job, Jared!
Piotr traveled to Santiago, Chile, where he gave an invited lecture during the Tenth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014), October 5-10, 2014.
Piotr gave an invited lecture during the Nordita program on "Computational Challenges in Nuclear and Many-Body Physics", which was held in Stockholm, Sweden between September 15 and October 10, 2014 (Piotr attended the program between September 21 and 27).
Our Communication entitled "Coupled-Cluster Interpretation of the Photoelectron Spectrum of Au₃^-", co-authored by Nick, Jared, and Piotr, and our collaborator from the Institute for Molecular Science in Okazaki, Japan, Professor Masahiro Ehara, appeared in J. Chem. Phys. 141, 101102 (2014).
Piotr has been offered and accepted an honorary appointment as Adjunct Professor in the Department of Physics and Astronomy at MSU. Piotr held similar appointments with Physics and Astronomy in the past (from 2003 to 2010). Welcome back, Piotr.
Jun and Nick attended the 2014 American Conference on Theoretical Chemistry (ACTC 2014), which was held in Telluride, Colorado, between July 20 and 25, where they presented two posters on our recent method development work. Shortly before ACTC 2014, Ayo and Nick attended the Second Annual Software-Development Summer School for Computational Chemistry and Materials Modeling, which was held at Stony Brook University between July 8 and 18, 2014, learning programming techniques and tools useful in their research projects.
Piotr gave two invited lectures in the Department of Chemistry at Washington University in St. Louis. The first one was dedicated to cobalt-methyl dissociation and electronic transitions in methylcobalamin, which we studied with the group of Professor Pawel Kozlowski from the University of Louisville. The second one dealt with the renormalized and active-space coupled-cluster methods.
Ayo passed his second-year oral examination. Congratulations, Ayo!
Our article "Performance of the Completely Renormalized Equation-of-Motion Coupled-Cluster Method in Calculations of Excited-State Potential Cuts of Water", co-authored by Jesse Lutz (Piotr's former Ph.D. student, who graduated in 2011) and Piotr, submitted to a special issue of Computational and Theoretical Chemistry entitled "Excited States: From Isolated Molecules to Complex Environments", is out (Comput. Theor. Chem. 1040-1041, 20-34 (2014)).
Nick has been selected to receive a College of Natural Science Summer Dissertation Continuation Fellowship. Way to go, Nick!
Ayo and Nick have been selected as participants of the Second Annual Software-Development Summer School for Computational Chemistry and Materials Modeling, to be held at Stony Brook University between July 8 and 18, 2014 (for a departmental note about it, please click here). Congratulations, Ayo and Nick!
Piotr has been awarded the Outstanding Reviewer Status by Chemical Physics Letters (for a departmental note about it, please click here). He has been in the top 10th percentile in terms of the number of reviews completed for Chemical Physics Letters in the past two years. Keep up the good work, Piotr!
Nick has been awarded the Education Merit Award for Excellence in Teaching in the 2013-2014 academic year. Congratulations, Nick!
Piotr gave three (one invited and two regular) talks at the 247th American Chemical Society National Meeting in Dallas, Texas (March 16-20, 2014).
Jun's and Piotr's paper "Doubly Electron-Attached and Doubly Ionised Equation-of-Motion Coupled-Cluster Methods with Full and Active-Space Treatments of 4-particle-2-hole and 4-hole-2-particle Excitations: The Role of Orbital Choices", submitted to a special issue of Molecular Physics entitled "Proceedings of Molecular Quantum Mechanics 2013" honoring Professor Rodney J. Bartlett, has just appeared (Mol. Phys. 112, 868 (2014)).
Jared went again to the Institute for Molecular Science (IMS) in Okazaki, Japan. He is going to spend four months (almost all Spring 2014 Semester) at IMS working with his host and our close collaborator, Professor Masahiro Ehara, and our group on computational projects in areas of photochemistry and catalysis. He will also give lectures at IMS and at the Quantum Chemistry Research Institute in Kyoto headed by Professor Hiroshi Nakatsuji. Enjoy Japan, Jared!
Ayo gave a great Physical Chemistry Seminar in our department entitled "Effective Fragment Potential and Frozen Density Embedding Theories: Two Approaches to Modeling Environmental Effects", as part of his graduate degree requirements. Way to go, Ayo!

2013

Ayo had his first Guidance Committee meeting, where he presented interesting new results, which he obtained in collaboration with Jared and Piotr, on benchmarking various equation-of-motion coupled-cluster methods, including those based on the CR-EOMCC ideas.
Piotr returned from Brazil, where he gave an invited lecture on the transformative role of theory in understanding multi-photon ionization dynamics of azulene and low-lying excited states of methylcobalamin during the XVIII-th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XVIII), Paraty (Rio de Janeiro), December 1-7, 2013.
Jun and his wife have a new baby boy, Harper. Congratulations, Jun!
Jun will continue working with us for another year! In recognition of his contributions, he has been promoted to an Assistant Professor level. Congratulations, Jun!
Our article "Extension of Coupled-Cluster Theory with a Non-iterative Treatment of Connected Triply Excited Clusters to Three-Body Hamiltonians", co-authored by Piotr and our nuclear theory collaborators, including Professor Robert Roth and members of his group, Sven Binder, Angelo Calci, and Joachim Langhammer, from the Technical University of Darmstadt, Germany, and Dr. Petr Navrátil from TRIUMF in Vancouver, Canada, appeared in Phys. Rev. C (Phys. Rev. C 88, 054319 (2013)).
Our article "Evaluation of Density Functional Methods on the Geometric and Energetic Descriptions of Species Involved in Cu⁺-Promoted Catalysis", co-authored by Nick and Piotr, and our collaborators from the University Fernando Pessoa in Porto, Portugal, Carlos Bernardo and Professor Pedro Silva, was published in J. Mol. Model. 19, 5457 (2013).
Our paper "Aerobic Oxidation of Methanol to Formic Acid on Au₈^-: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations", co-authored by Jared and Piotr, and our collaborator from the Institute for Molecular Science in Okazaki, Japan, Professor Masahiro Ehara, appeared in J. Phys. Chem. A 117, 10416 (2013).
Our article entitled "Determining the Lowest-Energy Isomer of Au₈: 2D, or not 2D", co-authored by Jared, Piotr, and Professor Ben Levine and published in the Journal of Chemical Physics as a Communication, was identified as one of the Top 20 Most Read articles in September 2013 (for a departmental note about it, please click here).
Nick welcomed the newest four legged addition to his family, Maggie.
Our Communication "Determining the Lowest-Energy Isomer of Au₈: 2D, or not 2D" appeared in J. Chem. Phys. 139, 091101 (2013).
Jared's mini donkey had its first baby.
Piotr gave a series of seven lectures in Hungary and Poland, including invited talks at the 8th Congress of the International Society for Theoretical Chemical Physics in Budapest (August 25-31, 2013) and 6th Conference "Current Trends in Theoretical Chemistry" in Cracow (September 1-5, 2013). He also lectured at the University of Warsaw (on the invitation of Professor Bogumil Jeziorski), Jagiellonian University (on the invitation of Professor Jacek Korchowiec), University of Silesia (on the invitation of Professors Stanislaw Kucharski and Monika Musial), and Wroclaw University of Technology (on the invitation of Professors Szczepan Roszak and Andrzej Sokalski).
Piotr gave an invited lecture at the 7th International Conference in a series "Molecular Quantum Mechanics" entitled "Electron Correlation: The Many-Body Problem at the Heart of Chemistry", in honor of Professor Rodney J. Bartlett, which was held in Lugano, Switzerland between June 2 and 7. He also gave two lectures in the Department of Chemistry of the University of Geneva, where he was hosted by Professor Tomasz Wesolowski.
Our Communication entitled "Existence of the Doubly Excited State that Mediates the Photoionization of Azulene", co-authored by Piotr and Jared, and our experimental collaborators from France, David Staedter, Stéphane Faure, and Dr. Valérie Blanchet, appeared in J. Chem. Phys. 138, 201102 (2013).
Jared gave a talk, "Existence of the Doubly Excited State that Mediates the Photoionization of Azulene", at the 45th Midwest Theoretical Chemistry Conference (May 29-31, 2013) at Urbana, Illinois. Nick presented a poster entitled "The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations".
Jun's and Piotr's paper "Doubly Electron-Attached and Doubly Ionized Equation-of-Motion Coupled-Cluster Methods with 4-particle-2-hole and 4-hole-2-particle Excitations and their Active-Space Extensions" appeared in J. Chem. Phys. 138, 194102 (2013).
Congratulations to Nick for passing his second year oral exam! During the exam, Nick presented exciting new results in the area of extending the CC(P;Q) formalism, proposed earlier by Jun and Piotr, to connected quadruple excitations.
Piotr gave three (one invited, one regular, and one contributed) talks at the 245th American Chemical Society National Meeting in New Orleans, Lousiana (April 7-11, 2013).
On the invitation from the Director of the Institute for Molecular Science (IMS) in Okazaki, Japan, Professor Iwao Ohmine, and Professor Masahiro Ehara, Piotr spent February and March in Japan. Piotr's main objective was to continue and further expand our successful collaboration with Professor Masahiro Ehara. During his visit in Japan, Piotr gave six invited lectures at a few different institutions, including, in addition to IMS, Fukui Institute for Fundamental Chemistry at Kyoto University (invited by Professors Keiji Morokuma and Shigeyoshi Sakaki), Catalysis Research Center at the Hokkaido University in Sapporo (invited by Professor Jun-ya Hasegawa), Graduate School of System Informatics in Kobe University (invited by Professor Seiichiro Ten-no), and RIKEN Advanced Institute for Computational Science in Kobe (invited by Professor Kimihiko Hirao). Thanks to generosity of Professor Masahiro Ehara, Piotr was joined in Okazaki for two weeks in March by Jared.
Nick gave an exciting Physical Chemistry Seminar in our department entitled "Explicitly Correlated R12/F12 Methods for Electronic Structure", as part of his graduate degree requirements. Way to go, Nick!
The new year started for us on a high note. Our paper "Electronic Structure of the S₁ State in Methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT Calculations", written in a collaboration with Professor Pawel Kozlowski's group from the University of Louisville, appeared in J. Comp. Chem. 34, 987 (2013).
Welcome to the group, Adeayo!!
Our new group website has finally been turned on. Thank you, Jared and Nick, for helping Piotr in organizing and designing the various pages. We are most grateful to Mr. Chris Pfeffer from the Chemistry Computing and Information Technology support group in our department for preparing the initial templates and advice.