Gaussian and plane-wave mixed density fitting for periodic systems.
Qiming SunTimothy C BerkelbachJames D McClainGarnet Kin-Lic ChanPublished in: The Journal of chemical physics (2018)
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.