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Title: Suppressing Ionic Terms with Number-Counting Jastrow Factors in Real Space

Abstract

Here, we demonstrate that four-body real-space Jastrow factors are, with the right type of Jastrow basis function, capable of performing successful wave function stenciling to remove unwanted ionic terms from an overabundant Fermionic reference without unduly modifying the remaining components. In addition to greatly improving size consistency (restoring it exactly in the case of a geminal power), real-space wave function stenciling is, unlike its Hilbert-space predecessors, immediately compatible with diffusion Monte Carlo, allowing it to be used in the pursuit of compact, strongly correlated trial functions with reliable nodal surfaces. Furthermore, we demonstrate the efficacy of this approach in the context of a double bond dissociation by using it to extract a qualitatively correct nodal surface despite being paired with a restricted Slater determinant, that, due to ionic term errors, produces a ground state with a qualitatively incorrect nodal surface when used in the absence of the Jastrow.

Authors:
 [1]; ORCiD logo [2]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
  2. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Science Division
Publication Date:
Research Org.:
Univ. of California, Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1353272
Alternate Identifier(s):
OSTI ID: 1361509
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Published Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 13; Journal Issue: 5; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Goetz, Brett Van Der, and Neuscamman, Eric. Suppressing Ionic Terms with Number-Counting Jastrow Factors in Real Space. United States: N. p., 2017. Web. doi:10.1021/acs.jctc.7b00158.
Goetz, Brett Van Der, & Neuscamman, Eric. Suppressing Ionic Terms with Number-Counting Jastrow Factors in Real Space. United States. doi:10.1021/acs.jctc.7b00158.
Goetz, Brett Van Der, and Neuscamman, Eric. Thu . "Suppressing Ionic Terms with Number-Counting Jastrow Factors in Real Space". United States. doi:10.1021/acs.jctc.7b00158.
@article{osti_1353272,
title = {Suppressing Ionic Terms with Number-Counting Jastrow Factors in Real Space},
author = {Goetz, Brett Van Der and Neuscamman, Eric},
abstractNote = {Here, we demonstrate that four-body real-space Jastrow factors are, with the right type of Jastrow basis function, capable of performing successful wave function stenciling to remove unwanted ionic terms from an overabundant Fermionic reference without unduly modifying the remaining components. In addition to greatly improving size consistency (restoring it exactly in the case of a geminal power), real-space wave function stenciling is, unlike its Hilbert-space predecessors, immediately compatible with diffusion Monte Carlo, allowing it to be used in the pursuit of compact, strongly correlated trial functions with reliable nodal surfaces. Furthermore, we demonstrate the efficacy of this approach in the context of a double bond dissociation by using it to extract a qualitatively correct nodal surface despite being paired with a restricted Slater determinant, that, due to ionic term errors, produces a ground state with a qualitatively incorrect nodal surface when used in the absence of the Jastrow.},
doi = {10.1021/acs.jctc.7b00158},
journal = {Journal of Chemical Theory and Computation},
number = 5,
volume = 13,
place = {United States},
year = {Thu Apr 06 00:00:00 EDT 2017},
month = {Thu Apr 06 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1021/acs.jctc.7b00158

Citation Metrics:
Cited by: 3 works
Citation information provided by
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