Skip to main content
eScholarship
Open Access Publications from the University of California

Communication: A mean field platform for excited state quantum chemistry

  • Author(s): Shea, JAR
  • Neuscamman, E
  • et al.

Published Web Location

https://doi.org/10.1063/1.5045056
Abstract

© 2018 Author(s). We present a mean field theory for excited states that is broadly analogous to ground state Hartree-Fock theory. Like Hartree-Fock, our approach is deterministic, state-specific, applies a variational principle to a minimally correlated ansatz, produces energy stationary points, relaxes the orbital basis, has a Fock-build cost-scaling, and can serve as the foundation for correlation methods such as perturbation theory and coupled cluster theory. To emphasize this last point, we pair our mean field approach with an excited state analog of second order Møller-Plesset theory and demonstrate that in water, formaldehyde, neon, and stretched lithium fluoride, the resulting accuracy far exceeds that of configuration interaction singles and rivals that of equation of motion coupled cluster.

Many UC-authored scholarly publications are freely available on this site because of the UC Academic Senate's Open Access Policy. Let us know how this access is important for you.

Main Content
Current View