Program Overview

We are a theoretical and computational chemistry group, with significant additional interests in theoretical and computational physics. We are primarily interested in the development and molecular applications of many-body methods of quantum mechanics, particularly coupled-cluster approaches, but we have also developed analogous methods for the nuclear structure theory. Our focus is on theories based on first principles of quantum mechanics (no empirical parameters other than fundamental constants) that allow us to be predictive and that are systematically improvable. Our primary interest is in methods that offer high accuracy, ease of use, and relatively low computer costs compared to other approaches that aim at similar precision, so that one can use them to study chemical processes and phenomena involving complex molecular problems, in addition to more traditional smaller systems.

We write our own computer programs. We develop computer codes for the standard and new coupled-cluster approaches which we distribute through a popular electronic structure package GΛMESS and plugins to PSI4 available on GitHub. Our methods are also available in NWChem and, in the original or modified form, Q-Chem and MRCC. Our calculations provide ongoing experiments with new insights and allow us to study molecular systems in the absence or ahead of experiment.

In our research, we use advanced mathematical and computational techniques and fundamental laws of physics to evaluate properties of molecular and other many-fermion systems that are of interest to chemists, chemical, molecular, and condensed matters physicists, and nuclear theorists. Members of our group receive high-level training, which includes a deep understanding of fundamental chemical and physical laws and sophisticated mathematical and computational skills that can be used in natural sciences and outside science. We offer a wide range of topics for everybody who wants to join us, including