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Framework for constructing generic Jastrow correlation factors

Research output: Contribution to journalJournal article

Published

Journal publication date27/09/2012
JournalPhysical Review E - Statistical, Nonlinear and Soft Matter Physics
Journal number3
Volume86
Number of pages15
Pages036703-036717
Original languageEnglish

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.