Gaussian and plane-wave mixed density fitting for periodic systems

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.

References in corpus (2)

• Separable Dual Space Gaussian Pseudo-potentials
• Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn

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