Gaussian and plane-wave mixed density fitting for periodic systems
arXiv:1707.07114 · doi:10.1063/1.4998644
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.