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

Full text not available from this repository.

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:
Journal Article
Journal or Publication Title:
Physical Review E
Uncontrolled Keywords:
/dk/atira/pure/researchoutput/libraryofcongress/qc
Subjects:
ID Code:
58953
Deposited By:
Deposited On:
08 Oct 2012 12:40
Refereed?:
Yes
Published?:
Published
Last Modified:
22 Nov 2020 10:13