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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. doi:10.1063/1.4998644.

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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 Paper
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.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0008624
Simons FoundationUNSPECIFIED
Princeton Center for Theoretical ScienceUNSPECIFIED
University of ChicagoUNSPECIFIED
Issue or Number:16
Record Number:CaltechAUTHORS:20170929-164355834
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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
Deposited By: Donna Wrublewski
Deposited On:30 Sep 2017 01:52
Last Modified:15 Nov 2021 19:47

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