Published October 2017
| Submitted + Published
Journal Article
Open
Gaussian and plane-wave mixed density fitting for periodic systems
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
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Additional details
- Eprint ID
- 81929
- Resolver ID
- CaltechAUTHORS:20170929-164355834
- Department of Energy (DOE)
- DE-SC0008624
- NSF
- OAC-1657286
- Simons Foundation
- Princeton Center for Theoretical Science
- University of Chicago
- Created
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2017-09-30Created from EPrint's datestamp field
- Updated
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2021-11-15Created from EPrint's last_modified field