105 citations · 140 across the 4 of their papers we have counts for
4 papers
Perturbation-Adapted Perturbation Theory
Peter J. Knowles
A new general approach is introduced for definining an optimum zero-order Hamiltonian for Rayleigh-Schrödinger perturbation theory. Instead of taking the operator directly from a m…
Coupling electrons and vibrations in molecular quantum chemistry
Thomas Dresselhaus, Callum B. A. Bungey, Peter J. Knowles +1
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynami…
Polaritonic Coupled-Cluster Theory
Uliana Mordovina, Callum Bungey, Heiko Appel +3
We develop coupled-cluster theory for systems of electrons strongly coupled to photons, providing a promising theoretical tool in polaritonic chemistry with a perspective of applic…
Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo
Robert E. Thomas, Daniel Opalka, Catherine Overy +3
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second,…