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Framework for constructing generic Jastrow correlation factors

Lopez Rios, P. and Seth, P. and Drummond, Neil and Needs, R. J. (2012) Framework for constructing generic Jastrow correlation factors. Physical Review E, 86 (3). 036703-036717. ISSN 1539-3755

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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.

Item Type: Article
Journal or Publication Title: Physical Review E
Subjects: Q Science > QC Physics
Departments: Faculty of Science and Technology > Physics
ID Code: 58953
Deposited By: ep_importer_pure
Deposited On: 08 Oct 2012 13:40
Refereed?: Yes
Published?: Published
Last Modified: 06 Nov 2014 13:37
Identification Number:
URI: http://eprints.lancs.ac.uk/id/eprint/58953

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