Research Interests
Electronic structure theory is routinely used to interpret experimental results and guide designs of new experiments in chemistry and materials science. The workhorse of modern electronic structure, the Density Functional Theory (DFT), is fast and reasonably accurate for well-behaved systems, but it is too empirical to be predictive. Truly predictive Wave Function or Green's Function methods which can replace some or most experiments are too expensive to be applicable to experimentally-relevant systems in condensed phase chemistry or materials science. The goal of our research is to develop electronic structure methods that can predict properties of molecules and materials. This objective can only be achieved by advancing molecular structure theory in accord with modern applied mathematics and computational science.