Suppressing Ionic Terms with NumberCounting Jastrow Factors in Real Space
Abstract
Here, we demonstrate that fourbody realspace 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), realspace wave function stenciling is, unlike its Hilbertspace 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:
 Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
 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) (SC22)
 OSTI Identifier:
 1353272
 Alternate Identifier(s):
 OSTI ID: 1361509
 Grant/Contract Number:
 AC0205CH11231
 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 15499618
 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 NumberCounting 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 NumberCounting 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 NumberCounting Jastrow Factors in Real Space". United States.
doi:10.1021/acs.jctc.7b00158.
@article{osti_1353272,
title = {Suppressing Ionic Terms with NumberCounting Jastrow Factors in Real Space},
author = {Goetz, Brett Van Der and Neuscamman, Eric},
abstractNote = {Here, we demonstrate that fourbody realspace 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), realspace wave function stenciling is, unlike its Hilbertspace 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}
}
Web of Science

Here, we demonstrate that fourbody realspace 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), realspace wave function stenciling is, unlike its Hilbertspace 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 themore »Cited by 2

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Starting from Rules A and B of a previous paper (I), it is shown that the grand partition function can be evaluated in terms of the statistical averages of the occupation number in momentum space. The final formulation is in terms of a simple variational principle. The procedure represents a concise and complete separation of the effect of the BoseEinstein or FermiDirac statistical character of the particles from the dynamical problem. In the case of Bose statistics, this formulation makes possible a systematic computation of all thermodynannic functions near the BoseEinstein transition point in the gaseous phase. Applications to amore »