Equation of Motion Theory for Excited States in Variational Monte Carlo and the Jastrow Antisymmetric Geminal Power in Hilbert Space

摘要

An equation of motion formalism for excited states in variational Monte Carlo is derived, and a pilot implementation for the Jastrow-modified antisymmetric geminal power is tested. In single excitations across a range of small molecules, this combination is shown to be intermediate in accuracy between configuration interaction singles and equation of motion coupled cluster with singles and doubles. For double ? excitations, energy errors are found to be similar to those for coupled cluster.