News From Around the Globe (2020-Present)

2025

  • We started the New Year on a high note. UNDER CONSTRUCTION. TO BE UPDATED.

2024

  • It is with great sadness that we write this note. Professor Jiří Čížek, a true legend in the history of quantum chemistry and many-body theory, who introduced the coupled-cluster approach to molecular electronic structure, has passed away. Piotr was fortunate to work with and be co-mentored by Professor Čížek during his years at the University of Waterloo, when he was a member of Professor Josef Paldus's group.
  • We are already in the middle of December! Our paper on the development of the adaptive and active-orbital-based CC(P;Q) methods for excited electronic states and their application to the ground and 11 excited-state potentials of water along the O-H bond breaking coordinate (arXiv:2411.11245), co-authored by Karthik, Jun, and Piotr, has been accepted for publication in a special issue of Chemical Physics Letters in celebration of Professor Jan (Gershom) Martin's 60th birthday. We have also completed our manuscript reporting an important advance in the area of particle-nonconserving EOMCC theories, which is the development, efficient implementation, and testing of the state-of-the-art DIP-EOMCC approach with full inclusion of 4-hole-2-particle excitations and three-body clusters (DIP-EOMCCSDT(4h-2p)) and the highly accurate and relatively inexpensive approximation to it abbreviated as DIP-EOMCCSD(T)(a)(4h-2p) (see the arXiv posting arXiv:2412.10688). We have submitted this work, led by Karthik and Piotr and co-authored by Professor Achintya Kumar Dutta, to J. Chem. Phys. as a Communication. Our DIP-EOMCCSDT(4h-2p) and DIP-EOMCCSD(T)(a)(4h-2p) codes have been incorporated in CCpy). In fact, they were already available in CCpy earlier this year, but it took us some time to write a paper about them. We hope that the J. Chem. Phys. Editors and reviewers like our manuscript. Fingers crossed!
  • We welcome our two new group members, Emanuel Contreras Cuevas and Kartik Pal. Thank you, Emanuel and Kartik, for joining us!
  • Happy Thanksgiving Everybody! We have just learned, on this Thanksgiving Day, that our collaborative work with the group of Professor Marcos Dantus from our department on H3+ production from organic molecules has been accepted for publication in Nat. Commun.. More on this story later, when the paper is out.
  • We have posted a new paper, co-authored by Karthik, Jun, and Piotr, which reports the development of the adaptive and active-orbital-based CC(P;Q) methods for excited electronic states, testing them on the ground and 11 excited-state potentials of water along the O-H bond breaking coordinate, on arXiv; see arXiv:2411.11245. We recover full EOMCCSDT PESs to within 1 millihartree with only 2% of triples in the iterative steps (meaning tiny fractions of the computational costs of EOMCCSDT)! We have submitted this work to a special issue of Chemical Physics Letters in celebration of Professor Jan (Gershom) Martin's 60th birthday. Both CC(P;Q) methods discussed in this paper (and many other CC and EOMCC approaches) be found in our CCpy package on the "Piecuch Research Group" open-source GitHub repository at https://github.com/piecuch-group. CCpy is also an offficial extension module of PySCF (see https://pyscf.org/install.html and scroll down to section "Install PySCF extensions"; see, also, the description of software produced by our group on this website).
  • Piotr traveled to Qingdao, China, to attend the 11th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP-XI; October 13-18, 2024), where he gave two invited lectures and co-organized (with Professors Haibo Ma and Seiichiro Ten-no) a symposium entitled "Wave Function Theory for Electronic Structure", and to visit the ISTCP-XI Chair and Director of the Qingdao Institute for Theoretical and Computational Sciences, Professor Wenjian Liu, at Shandong University. The title of Piotr's first ISTCP-XI lecture was "Converging High-Level Coupled-Cluster Energetics with Semi-Stochastic, CIPSI-Driven, and Adaptive CC(P;Q) Methods." Piotr's second ISTCP-XI lecture, entitled "Remembering Professor Josef Paldus: Pioneer of Modern Electronic Structure Theory and Caring Mentor, Educator, and Friend" and presented during a special session in memory of the late Professors Auqing Tang, Josef Paldus, and Bogumił Jeziorski, was dedicated to his first postdoctoral mentor and close friend of many years, who sadly passed away in January 2023. During his follow-up one-week visit to the Qingdao Institute for Theoretical and Computational Sciences, Piotr offered a three-day (three-hour lecture per day) mini-course to graduate students, postdocs, and faculty at Shandong University entitled "Introduction to the Single-Reference Many-Body Perturbation Theory and Its Diagrammatic Representation" and gave an invited seminar on "Externally Corrected Coupled-Cluster Methods: Review and Recent Progress."
  • In relation to receiving a prestigous title of MSU Research Foundation Professor in 2020, Piotr was invited to talk about our group's research during the September meeting of the MSU Research Foundation Board of Directors. Thank you, MSU Research Foundation, for supporting our group, and congratulations, Piotr!
  • Piotr traveled to Kraków, Poland, to attend the 9th conference in a series "Current Trends in Theoretical Chemistry" (CTTC-IX), which took place at the Jagiellonian University from September 1 to 5, 2024. Piotr delivered an invited talk entitled "Converging High-Level Coupled-Cluster Energetics with Semi-Stochastic, CIPSI-Driven, and Adaptive CC(P;Q) Methods." After CTTC-IX ended, Piotr gave an invited lecture in the Faculty of Chemistry at the Jagiellonian University on our past collaboration with the experimental groups of Professors Gary Blanchard, Babak Borhan, Marcos Dantus, and James Jackson from our department entitled "Computational Studies of FR0-SB, a Novel Organic Compound that Deprotonates Alcohols upon Photoexcitation."
  • Swati and Tiange attended "MQC Entanglement 2024," the 3rd annual meeting of the Midwest Quantum Collaboratory (MQC) hosted by MSU on August 5 and 6, 2024. Swati presented a poster entitled "The Singlet Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC(P;Q) Study." The title of Tiange's poster was "Benchmarking Approximate Coupled-Pair, Completely Renormalized, Active-Space, and CC(P;Q) Coupled-Cluster Methods against DMRG for Singlet Triplet Gaps in Polyacenes". This was a great opportunity to meet and communicate with fellow MSU scientists and outside participants, including those involved in quantum computing. We look forward to more events like this one in the future!
  • Time flies! We already are in the second half of July, during which Piotr attended two meetings in a row. First, he went to Halifax, Nova Scotia, Canada, to attend the 30th Canadian Symposium on Theoretical and Computational Chemistry (CSTCC 2024; July 21-25, 2024) and give an invited lecture entitled "Converging High-Level Coupled-Cluster Energetics via Semi-Stochastic, Selected-CI-Driven, and Adaptive CC(P;Q) Approaches." He also announced plans for the CSTCC 2024 proceedings, to be published in Theoretical Chemistry Accounts, to the conference participants. After returning from Canada, Piotr traveled to Telluride, Colorado, to attend the 5th workshop in a series "New Developments in Coupled-Cluster Theory," hosted by the Telluride Science Research Center, which took place between July 29 and August 2, 2024. As in Canada, he gave an invited talk focusing on semi-stochastic, selected-CI-driven, and adaptive CC(P;Q) approaches.
  • More exciting summer news! Agnibha passed his 2nd-year oral examination with flying colors. Warmest congratulations, Agnibha! Shortly afterwards, Swati traveled to the University of North Carolina, Chapel Hill, to attend the 2024 American Conference on Theoretical Chemistry (ACTC 2024; June 17-20, 2024) and present a poster entitled "The Singlet-Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC(P;Q) Study" based on our paper submitted to J. Phys. Chem. A, which one can also find at arXiv:2405,15864. Last, but not least, around the same time, Piotr traveled to Menton, France, to attend the 61st annual meeting of the International Academy of Quantum Molecular Science.
  • Piotr traveled to Canada to attend the 107th Canadian Chemistry Conference and Exhibition (CSC 2024), which was held in Winnipeg, Manitoba, from June 2 to June 6, 2024. Together with Professors Alex Brown, Marcel Nooijen, Dennis Salahub, and Ajit Thakkar, he helped to organize a Symposium "Advances in Electronic Structure Theory: A Symposium in Honour of Joe Paldus." Piotr gave an opening talk entitled "Remembering Professor Josef Paldus: Pioneer of Modern Electronic Structure Theory and Caring Mentor, Educator, and Friend," honoring the memory of his first postdoctoral mentor and close friend of many years, who sadly passed away in January 2023.
  • Swati, Karthik, Tiange, and Jun traveled to Wisconsin to attend the 54th Midwest Theoretical Chemistry Conference at the University of Wisconsin, Madison, which took place betweeen May 30 and June 1, 2024. Karthik gave a talk entitled "Converging High-Level Coupled-Cluster Energetics Using Adaptive Selection of Excitation Manifolds Driven by Moment Expansions" based on his and Piotr's article J. Chem. Phys. 159, 084108 (2023). Swati presented a poster on our recent work in collaboration with the groups of Professors Marcos Dantus (experimnent) and Ben Levine (theory) entitled "H3+ Formation from Methyl Halogens and Pseudohalogens: Experiment, Theory, and Governing Factors" based on our manuscript with the same title, which we submitted to Nat. Commun. earlier this year. Tiange's poster was about "Benchmarking Approximate Coupled-Pair, Completely Renormalized, Active-Space, and CC(P;Q) Coupled-Cluster Methods against DMRG for Singlet Triplet Gaps in Polyacenes" (paper in preparation). Finally, Jun presented a poster entitled "Recent Automated Implementations of Novel Coupled-Cluster and Equation-of-Motion Coupled-Cluster Approaches in GAMESS," updating the community with the information about the new CC and EOMCC options that our group has incorporated in the GAMESS package in recent years. Everyone did exceptionally well and Karthik's talk won one of the Outstanding Student Speaker awards. Karthik's award has prompted the publication of the Research Spotlight about him by our department, which can be found here. Congratulations, Karthik, congratulations to all!
  • Our new paper, co-authored by Swati, Karthik, Jun, and Piotr, which uses the CIPSI-driven CC(P;Q) approach aimed at converging full CCSDT energetics to study the lowest singlet and triplet potential surfaces and the associated singlet-triplet gaps of cyclobutadiene along its automerization coordinate, has been deposited in arXiv; see arXiv:2405,15864. We have also submitted it to J. Phys. Chem. A [Virtual Special Issue in honor of Professor Gustavo E. Scuseria ("Gustavo Scuseria Festschrift")]. The CIPSI-based CC(P;Q) code used in this study is freely available available in our group's open-source CCpy software package. Anyone interested in using it can install CCpy and try it out for themselves! Currently, the required CIPSI wave function vector is read from the file produced by Quantum Package 2.0.
  • Piotr has accepted a position of Associate Editor of Theoretical Chemistry Accounts. Theoretical Chemistry Accounts was originally founded in 1962 as Theoretica Chimica Acta and is currently the oldest journal dedicated to publishing papers in the area of theoretical chemistry. In addition to Piotr, the new editorial team of Theoretical Chemistry Accounts consists of the Editor-in-Chief, Professor Juan-Carlos Sancho-Garcia and two other Associate Editors, Professors Chao-Ping Hsu, and Weitao Yang. Good luck, Piotr, good luck, all new editors!
  • We ended the spring semester on a high note with the last formal lecture of Piotr's many-body theory course CEM 993, which is accompanied by 44 YouTube videos. As in the last several offerings of this course, Piotr concluded his instruction with a "heroic" lecture similar to videos 42, parts I-III, in the YouTube lecture series.
  • Arnab has successfully defended his PhD! Arnab - Dr. Arnab Chakraborty from now on - delivered an outstanding talk to his doctoral guidance committee and other members of the audience entitled "Development and Applications of Semi-Stochastic Coupled-Cluster Methods for Open-Shell Systems and Electronic Excitations in Molecules." Arnab will be joining Professor Anna Krylov's group at the University of Southern California as a postdoc. Warmest congratulations and best wishes for the continuing success, Arnab!
  • Karthik and Piotr traveled to St. Augustine Beach, Florida, to participate in the 63rd Sanibel Symposium, which was held from Feburary 25 to March 1, 2024. Karthik presented a poster on our recently developed adaptive CC(P;Q) formalism and its implementation in CCpy allowing us to converge full CCSDT energetics at tiny fractions of the computational effort, even when T3 clusters are larger and nonperturbative, which we introduced in J. Chem. Phys. 159, 084108 (2023). Piotr gave an invited plenary lecture entitled "Addressing Strong Correlations Using Approximate Coupled-Pair Ideas: Following the Footsteps of a Legend (Lecture in Memory of Professor Josef Paldus)", which was his tribute to his first postdoctoral mentor and scientific father in the areas of electronic structure and many-body theories. Piotr also organized a mini-reunion with several group alumni who attended the conference, including Dr. Karol Kowalski (currently, a Laboratory Fellow at PNNL), Dr. Nick Bauman (currently, a Research Scientist at PNNL), Dr. Jesse Lutz (currently, a Senior Member of Technical Staff at Sandia Laboratories), Dr. Ilias Magoulas (currently, a postdoc with Professor Francesco Evangelista at Emory University), Dr. Stephen Yuwono (currently, a postdoc with Professor Eugene DePrince at Florida State University), and, via internet, Dr. Emiliano Deustua (currently, a co-founder and COO of Examol). It was wonderful for Karthik and Piotr to see our former group members doing very well, pursuing excellent science and software development!
  • Our paper entitled "H3+ Formation from Methyl Halogens and Pseudohalogens: Experiment, Theory, and Governing Factors," which has resulted from a more-than-a-year-long collaboration of Swati, Arnab, Jun, and Piotr with the group of Professor Marcos Dantus, incuding Jacob Stamm, Shawn Sandhu, Sung Kwon, Jesse Sandhu, Clayton Wicka, and Professor Dantus, and with Arshad Mehmood and Professor Ben Levine from Stony Brook University, has been submitted for publication in Nat. Commun. Fingers crossed!
  • Agnibha gave a superb physical chemistry seminar in our department on the usefulness of connected moment expansions in quantum chemistry. While this was a literature talk dedicated to the work by other groups, he mentioned our more than 20-year old paper Phys. Rev. Lett. 90, 113001 (2003) in which we used the Horn-Weinstein formalism. Thank you and warmest congratulations, Agnibha!
  • Our spring semester is in full swing! Piotr is teaching again a graduate course on algebraic and diagrammatic methods for many-fermion systems called CEM 993, which is accompanied by 44 lecture videos available on YouTube. He has students from our department, Department of Physics and Astronomy, and the Department of Computational Mathematics, Science, and Engineering in his classes.
  • Exciting beginning of the new year! Karthik delivered an oustanding departmental research seminar, impressing his audience. He talked about his work on the CIPSI-driven and adaptive CC(P;Q) methodologies introduced in J. Chem. Phys. 155, 174114 (2021) and J. Chem. Phys. 159, 084108 (2023), externally corrected CC considerations discussed in J. Chem. Theory Comput. 17, 4006 (2021), and his open-source CCpy code. Well done, Karthik!

2023

  • Piotr was formally honored as MSU Research Foundation Professor at an investiture ceremony organized by the College of Natural Science at MSU. The ceremony, delayed by four years because of the COVID pandemic, took place on November 14, 2023 in the Wharton Center. Among the speakers at the investiture ceremony honoring Piotr and another recipient of the MSU Research Foundation Professor title, Mathematics Professor Guowei Wei, were Vice President for Research and Innovation at MSU, Professor Douglas Gage, Dean of MSU's College of Natural Science, Professor Phillip Duxbury, Chair of our department, Professor Timothy Warren, and Executive Director of the MSU Research Foundation, David Washburn. Piotr, Professor Wei, and former Chair of the Department of Mathematics, Professor Keith Promislow, spoke too. The entire ceremony was recorded and can be watched on YouTube by following this link (Piotr's presentation: 12:19). For the full story on Piotr's and Professor Wei's investiture, please read an article written by Matt Davenport that can be found here. Piotr's wife and daughter, all members of our group, and many other members of our department were present at the ceremony. Warmest congratulations, Piotr!
  • Piotr attended the 37th Symposium on Chemical Physics at the University of Waterloo, Waterloo, Ontario, Canada (November 3-5, 2023), during which he delivered a special invited lecture entitled "Recent Progress in Externally Corrected Coupled-Cluster Methods: Following the Footsteps of a Legend (Lecture in Memory of Professor Josef Paldus)." This was Piotr's humble tribute to Professor Paldus's extraordinary life, pioneering work, and enduring impact on quantum chemistry. Professor Paldus was one of Piotr's postdoctoral mentors and his scientific father in the areas of electronic structure and many-body theories.
  • Our group has recently added several DEA-EOMCC, DIP-EOMCC, and ACP options to the GAMESS package (see the values of CCTYP in the Input Description document). If you are interested in some of the other recent developments in GAMESS, please read our new paper published in J. Chem. Theory Comput., co-authored by Karthik, Jun, and Piotr. Here is a complete description of this work: F. Zahariev, P. Xu, B.M. Westheimer, S. Webb, J.G. Vallejo, A. Tiwari, V. Sundriyal, M. Sosonkina, J. Shen, G. Schoendorff, M. Schlinsog, T. Sattasathuchana, K. Ruedenberg, L.B. Roskop, A.P. Rendell, D. Poole, P. Piecuch, B.Q. Pham, V. Mironov, J. Mato, S. Leonard, S.S. Leang, J. Ivanic, J. Hayes, T. Harville, K. Gururangan, E. Guidez, I.S. Gerasimov, C. Friedl, K.N. Ferreras, G. Elliott, D. Datta, D. Del Angel Cruz, L. Carrington, C. Bertoni, G.M.J. Barca, M. Alkan, and M.S. Gordon, "The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures," J. Chem. Theory Comput. 19, 7031 (2023). We would like to thank Professor Mark Gordon from Iowa State University for including us in this effort. Thank you so much, Mark!
  • Piotr gave an invited talk entitled "Converging High-Level Coupled-Cluster Energetics via Semi-Stochastic, Selected-CI-Driven, and Adaptive CC(P;Q) Approaches" during the 26th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXVI) that took place in Jaipur, Rajasthan, India, between October 14 and 20, 2023. Since he could not attend the QSCP-XXVI meeting in person, he delivered his lecture via Zoom.
  • We are deeply saddened to share that one of Piotr's closest friends and former collaborators, Professor Bogumił Jeziorski, has passed away. His seminal contributions to molecular electron structure, especially to coupled-cluster theory and its multireference extensions (including the Jeziorski-Monkhorst ansatz), and to our fundamental understanding of intermolecular forces through symmetry-adapted perturbation theory have inspired generations of scientists.
  • Piotr traveled to Japan to attend the postponed 5th Conference on Theory and Applications of Computational Chemistry (TACC 2023) and give an invited talk entitled "Converging High-Level Coupled-Cluster Energetics via Semi-Stochastic, Selected-CI-Driven, and Adaptive CC(P;Q) Approaches" (Sapporo, Japan, September 4-9, 2023).
  • We have concluded the first day of our fall semester classes. Piotr teaches a graduate quantum mechanics course called CEM 991, which emphasizes rigorous formulation, mathematical foundations, and physical interpretations of quantum mechanics. The initial 2-3 weeks of Piotr's lectures will focus on a thorough and detailed review of classical mechanics and electrodynamics.
  • A slightly revised version of our paper K. Gururangan and P. Piecuch, "Converging High-Level Coupled-Cluster Energetics via Adaptive Selection of Excitation Manifolds Driven by Moment Expansions," announcing a powerful adaptive CC(P;Q) approach, capable of converging high-level CC energetics at tiny fractions of the computational costs without any reference to the previously exploited active orbitals and non-CC sources, which we initially deposited in arXiv (see arXiv:2306.09638), has been published! See J. Chem. Phys. 159, 084108 (2023). As mentioned earlier, the associated codes, aimed at converging the CCSDT energetics, even when T3 clusters are large and nonperturbative, can be found in our open-source CCpy package.
  • Our department hosted a two-day 41st Midwest Undergraduate Computational Chemistry Consortium (MU3C) Conference (August 1-2, 2023), in which our graduate students and postdocs had the opportunity to interact with undergrads and faculty from 7 PUI colleges. Arnab, Swati, Tiange, and Piotr presented 4 posters and Piotr gave a talk.
  • As Piotr was attending the ICQC satellite in Znojmo, Arnab and Swati gave invited talks at the 2023 Central Regional Meeting of the American Chemical Society (CERM 2023; Dearborn, Michigan, June 20-23, 2023). The title of Arnab's talk was "Application of the Semi-Stochastic CC(P;Q) Approach for Electronic Excitations in Molecules and Singlet-Triplet Gaps in Biradicals." Swati's talk was titled "Potential Energy Curves and the Singlet-Triplet Gap of Cyclobutadiene: CIPSI-driven CC(P;Q) Study." Thank you, Swati and Arnab, for representing our group and MSU so well!
  • Piotr traveled to the Czech Republic and Slovakia. His first stop was Prague, where he gave a lecture at the J. Heyrovský Institute of Physical Chemistry of the Academy of Sciences of the Czech Republic on "Computational Studies of FR0-SB, a Novel Organic Compound that Deprotonates Alcohols upon Photoexcitation." Next, he relocated to Znojmo, where he gave a special lecture entitled "Externally Corrected Coupled-Cluster Methods: Review and Recent Progress," in memory of one of his postdoctoral mentors, Professor Josef Paldus, who passed away earlier this year, during the ICQC Satellite Meeting on Strong Correlation in Molecules (Znojmo, Czech Republic, June 20-23, 2023). He then moved to Bratislava, Slovakia, to attend the 60th annual meeting of the International Academy of Quantum Molecular Science, which he is a member of, and participate in the 17th International Congress of Quantum Chemistry, where he gave an invited lecture entitled "Converging High-Level Coupled-Cluster Energetics via Semi-Stochastic, Selected-CI-Driven, and Adaptive CC(P;Q) Approaches."
  • We deposited our new paper, co-authored by Karthik and Piotr, which proposes an adaptive, self-improving, CC(P;Q) approach to rapidly converging high-level CC/EOMCC (CCSDT, CCSDTQ, EOMCCSDT, etc.) energetics, in arXiv; see arXiv:2306.09638. We submitted it to J. Chem. Phys. The adaptive CC(P;Q) method aimed at converging full CCSDT energetics is available (along with many other CC and EOMCC options) in the open-source CCpy software package, developed by Karthik, available on our group's GitHub page. This is a rare situation where a quantum chemistry approach has been publically released before a paper describing it has been published!
  • Arnab and Swati attended the 53rd Midwest Theoretical Chemistry Conference at Purdue University, where they presented posters. The main theme of Arnab's poster was "Exploring Electronic Excitations in Molecules and Singlet-Triplet Gaps in Biradicals: A Semi-Stochastic CC(P;Q) Study." Swati presented a poster entitled "The Singlet-Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC(P;Q) Study."
  • It is great to end the spring semester and start summer months on a high note. Swati and Tiange have successfully passed their second-year oral exams. Warmest congratulations, Swati and Tiange, on this milestone achievement toward your doctoral degrees!
  • Karthik has joined HRL Laboratories in Malibu, California, as a doctoral summer intern to assist one of their groups in developing quantum chemistry codes and modeling qubit devices. We are proud of you, Karthik, and wish you all the best!
  • Piotr has finished teaching his many-body theory course called CEM 993 to Chemistry and FRIB Ph.D. students who attended all lectures and did great in the assignments and exams. The class ended with an extra "heroic" 6-hour lecture before the final exam (with pizza). Everybody stayed to the very end!
  • Arnab has been accepted as a participant in the 2023 Telluride School on Theoretical Chemistry headed by Professors Nandini Ananth, Todd Gingrich, Benoit Roux, and Dominka Zgid. In addition to attending the school and learning about various interesting aspects of theoretical chemistry, he will present a poster entitled "Exploring Electronic Excitations in Molecules and Singlet-Triplet Gaps in Biradicals: A Semi-Stochastic CC(P;Q) Study." Warmest congratulations, Arnab!
  • Tiange gave a fantastic literature seminar for our department about the usefulness of similarity-transformed and effective Hamiltonians, the similarity renormalization group (SRG) approach, and the DSRG extension of SRG in quantum chemistry. Well done, Tiange!
  • 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."
  • It is with great sadness that we write this note. Professor Josef Paldus, a true legend in the history of quantum chemistry and many-body theory, whose pioneering work on coupled-cluster methods and the unitary group approach has inspired generations of scientists, has passed away. Professor Paldus was Piotr's postdoctoral mentor, collaborator, and a close and caring friend.
  • 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. 120, 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 (11Bu+) and Dark (21Ag-) 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 (11Bu+) and Dark (21Ag-) 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 VB- 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 VB- 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. For a short departmental note about this work, please click here.
    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 VB- 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 VB- 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, 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.