title: Langevin equation path integral ground state.
abstract: We propose a Langevin equation path integral ground state (LePIGS) approach for the calculation of ground state (zero temperature) properties of molecular systems. The approach is based on a modification of the finite temperature path integral Langevin equation (PILE) method (J. Chem. Phys. 2010, 133, 124104) to the case of open Feynman paths. Such open paths are necessary for a ground state formulation. We illustrate the applicability of the method using model systems and the weakly bound water-parahydrogen dimer. We show that the method can lead to converged zero point energies and structural properties.
authors.affiliation: Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada, N2L 3G1.
authors.forename: Steve
authors.initials: S
authors.lastname: Constable
authors.forename: Matthew
authors.initials: M
authors.lastname: Schmidt
authors.forename: Christopher
authors.initials: C
authors.lastname: Ing
authors.forename: Tao
authors.initials: T
authors.lastname: Zeng
authors.forename: Pierre-Nicholas
authors.initials: PN
authors.lastname: Roy