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Gaussian and plane-wave mixed density fitting for periodic systems

Sun, Qiming and Berkelbach, Timothy C. and McClain, James D. and Chan, Garnet Kin-Lic (2017) Gaussian and plane-wave mixed density fitting for periodic systems. Journal of Chemical Physics, 147 (16). Art. No. 164119. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170929-164355834

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Abstract

We introduce a mixed density fitting scheme that uses 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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1063/1.4998644DOIArticle
http://aip.scitation.org/doi/10.1063/1.4998644PublisherArticle
http://arxiv.org/abs/1707.07114arXivDiscussion Paper
ORCID:
AuthorORCID
Sun, Qiming0000-0003-0528-6186
Berkelbach, Timothy C.0000-0002-7445-2136
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2017 AIP Publishing. Received 2 August 2017; accepted 15 October 2017; published online 31 October 2017. Q.S., J.D.M., and G.K.-L.C. were supported by the U.S. Department of Energy (DOE) Grant No. DE-SC0008624 and the NSF Grant No. NSF-SSI: OAC 1657286. Additional support was provided by the Simons Foundation, via the Collaboration on the Many-Electron Problem, and a Simons Investigatorship in Theoretical Physics. T.C.B. was supported by the Princeton Center for Theoretical Science and by start-up funds from the University of Chicago.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0008624
NSFOAC-1657286
Simons FoundationUNSPECIFIED
Princeton Center for Theoretical ScienceUNSPECIFIED
University of ChicagoUNSPECIFIED
Issue or Number:16
Record Number:CaltechAUTHORS:20170929-164355834
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170929-164355834
Official Citation:Gaussian and plane-wave mixed density fitting for periodic systems. Qiming Sun, Timothy C. Berkelbach, James D. McClain, and Garnet Kin-Lic Chan. The Journal of Chemical Physics 2017 147:16
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:81929
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:30 Sep 2017 01:52
Last Modified:03 Oct 2019 18:48

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