Research

  Applying quantum chemistry methods (largely used for molecules) to solids and materials is an exciting opportunity because many of those quantum chemistry methods have not yet been applied to solids and we do not know how well or poorly they work for solids yet.
  In solid-state applications, in addition to reaching the basis set limit, accessing the thermodynamic limit (i.e., infinite system size limit) is critical. Reaching both basis set and thermodynamic limits poses greater challenges to existing quantum chemistry approaches and the computational cost reduction becomes even more important than it was for molecules.
  We are interested in a broad range of approaches including density functional theory, Moller-Plesset perturbation theory, coupled-cluster theory, and auxiliary-field quantum Monte Carlo. We also maintain an interest in embedding approaches in this context.