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 Carlois derived and a pilot implementation for the Jastrow-modified antisymmetricgeminal power is tested. In single excitations across a range of smallmolecules, this combination is shown to be intermediate in accuracy betweenconfiguration interaction singles and equation of motion coupled cluster withsingles and doubles. For double excitations, energy errors are found to besimilar to those for coupled cluster.