期刊
JOURNAL OF CHEMICAL PHYSICS
卷 147, 期 16, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4998644
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资金
- U.S. Department of Energy (DOE) [DE-SC0008624]
- NSF [NSF-SSI: OAC 1657286]
- Simons Foundation
- Simons Investigatorship in Theoretical Physics
- Princeton Center for Theoretical Science
- University of Chicago
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1657286] Funding Source: National Science Foundation
- U.S. Department of Energy (DOE) [DE-SC0008624] Funding Source: U.S. Department of Energy (DOE)
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. Published by AIP Publishing.
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