| Literature DB >> 29096515 |
Qiming Sun1, Timothy C Berkelbach2, James D McClain1, Garnet Kin-Lic Chan1.
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.Year: 2017 PMID： 29096515 DOI： 10.1063/1.4998644
Source DB: PubMed Journal: J Chem Phys ISSN： 0021-9606 Impact factor: 3.488