CaltechAUTHORS
Published October 2017 | Version Submitted + Published
Journal Article Open

Gaussian and plane-wave mixed density fitting for periodic systems

Creators

  • 1. ROR icon California Institute of Technology
  • 2. ROR icon University of Chicago

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.

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.

Attached Files

Published - 1.4998644.pdf

Submitted - 1707.07114.pdf

Files

1.4998644.pdf

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Additional details

Identifiers

Eprint ID
81929
Resolver ID
CaltechAUTHORS:20170929-164355834

Related works

Describes
http://arxiv.org/abs/1707.07114 (URL)

Funding

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

Dates

Created
2017-09-30
Created from EPrint's datestamp field
Updated
2021-11-15
Created from EPrint's last_modified field