John M. Herbert

Research Description:

The Herbert group is interested in extending quantum electronic structure calculations to large systems, with applications to condensed-phase molecular spectroscopy. In practice this means developing new algorithms based on better physics-based approximations to the underlying quantum mechanics, and/or more scalable computer algorithms. We are major contributors to the Q-Chem quantum chemistry software package (www.q-chem.com), and the development of robust and user-friendly software is a major part of our research effort.