title: Framework for constructing generic Jastrow correlation factors.
abstract: We have developed a flexible framework for constructing Jastrow factors which allows for the introduction of terms involving arbitrary numbers of particles. The use of various three- and four-body Jastrow terms in quantum Monte Carlo calculations is investigated, including a four-body van der Waals-like term, and anisotropic terms. We have tested these Jastrow factors on one- and two-dimensional homogeneous electron gases, the Be, B, and O atoms, and the BeH, H2O, N2, and H2 molecules. Our optimized Jastrow factors retrieve more than 90% of the fixed-node diffusion Monte Carlo correlation energy in variational Monte Carlo for each system studied.
authors.affiliation: Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
authors.forename: P
authors.initials: P
authors.lastname: López Ríos
authors.forename: P
authors.initials: P
authors.lastname: Seth
authors.forename: N D
authors.initials: ND
authors.lastname: Drummond
authors.forename: R J
authors.initials: RJ
authors.lastname: Needs
mesh_terms: D003102:Colloids / Q000737:chemistry*; D003198:Computer Simulation; D004058:Diffusion; D004735:Energy Transfer; D008956:Models, Chemical; D015233:Models, Statistical; D013816:Thermodynamics
chemical_list: D003102:Colloids