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Title: Gaussian and plane-wave mixed density fitting for periodic systems

Abstract

We present a mixed density fitting scheme that utilizes both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian based periodic density functional and Hartree-Fock calculations

Authors:
ORCiD logo [1]; ORCiD logo [2];  [1];  [1]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States)
  2. Univ. of Chicago, IL (United States)
Publication Date:
Research Org.:
Princeton Univ., NJ (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1527169
Alternate Identifier(s):
OSTI ID: 1406143
Grant/Contract Number:  
SC0008624
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 16; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Sun, Qiming, Berkelbach, Timothy C., McClain, James D., and Chan, Garnet Kin-Lic. Gaussian and plane-wave mixed density fitting for periodic systems. United States: N. p., 2017. Web. doi:10.1063/1.4998644.
Sun, Qiming, Berkelbach, Timothy C., McClain, James D., & Chan, Garnet Kin-Lic. Gaussian and plane-wave mixed density fitting for periodic systems. United States. doi:10.1063/1.4998644.
Sun, Qiming, Berkelbach, Timothy C., McClain, James D., and Chan, Garnet Kin-Lic. Tue . "Gaussian and plane-wave mixed density fitting for periodic systems". United States. doi:10.1063/1.4998644. https://www.osti.gov/servlets/purl/1527169.
@article{osti_1527169,
title = {Gaussian and plane-wave mixed density fitting for periodic systems},
author = {Sun, Qiming and Berkelbach, Timothy C. and McClain, James D. and Chan, Garnet Kin-Lic},
abstractNote = {We present a mixed density fitting scheme that utilizes both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian based periodic density functional and Hartree-Fock calculations},
doi = {10.1063/1.4998644},
journal = {Journal of Chemical Physics},
number = 16,
volume = 147,
place = {United States},
year = {2017},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

Figures / Tables:

TABLE I TABLE I: Even-tempered basis, αβi, i = 0, . . . , n − 1.

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.