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. https://resolver.caltech.edu/CaltechAUTHORS:20170929-164355834

	PDF - Published Version See Usage Policy. 930kB
	PDF - Submitted Version See Usage Policy. 275kB

Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20170929-164355834

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:

URL	URL Type	Description
https://doi.org/10.1063/1.4998644	DOI	Article
http://aip.scitation.org/doi/10.1063/1.4998644	Publisher	Article
http://arxiv.org/abs/1707.07114	arXiv	Discussion Paper

ORCID:

Author	ORCID
Sun, Qiming	0000-0003-0528-6186
Berkelbach, Timothy C.	0000-0002-7445-2136
Chan, Garnet Kin-Lic	0000-0001-8009-6038

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 Agency	Grant Number
Department of Energy (DOE)	DE-SC0008624
NSF	OAC-1657286
Simons Foundation	UNSPECIFIED
Princeton Center for Theoretical Science	UNSPECIFIED
University of Chicago	UNSPECIFIED

Issue or Number:

DOI:

10.1063/1.4998644

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:

15 Nov 2021 19:47

Repository Staff Only: item control page