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.
@article{arxiv.1707.07114,
title = {Gaussian and plane-wave mixed density fitting for periodic systems},
author = {Qiming Sun and Timothy C. Berkelbach and James D. McClain and Garnet Kin-Lic Chan},
journal= {arXiv preprint arXiv:1707.07114},
year = {2017}
}