Research Description

Our group is developing quantum mechanical methods that can be used to simulate and understand the electronic structure and photophysics of biochemical systems, such as chromophores in photosynthetic complexes and active sites of biological enzymes. The electronic structure in many of these systems exhibits an effect called strong electron correlation, which is very important to take into account in accurate simulations. We develop new quantum mechanical methods that incorporate strong electron correlation into simulations of excited states and spectra. The methods and software we develop is available in open-source programs, such as PySCF (https://pyscf.org/) and Prism (https://github.com/sokolov-group).