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arXiv · 1707.07114

Gaussian and plane-wave mixed density fitting for periodic systems

Qiming Sun·Timothy C. Berkelbach·James D. McClain·Garnet Kin-Lic Chan
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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.

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Qiming Sun, Timothy C. Berkelbach, James D. McClain, Garnet Kin-Lic Chan. 2017-07-22. Gaussian and plane-wave mixed density fitting for periodic systems. https://doi.org/10.1063/1.4998644

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