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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.

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Published - 1.4998644.pdf

Submitted - 1707.07114.pdf

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Additional details

Created:
August 19, 2023
Modified:
October 17, 2023