Gaussian and plane-wave mixed density fitting for periodic systems

2017/07/22 by Qiming Sun, Timothy C. Berkelbach, James D. McClain +1
Physics and Astronomy · #physics.chem-ph #physics.comp-ph

paper · pdf · doi:10.1063/1.4998644

arxiv created 2017/07/22 · arxiv updated 2017/11/22

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.

Cited by

• Reaching the thermodynamic limit of periodic CCSD cohesive energies and band gaps