Gaussian and plane-wave mixed density fitting for periodic systems
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physics.chem-ph
physics.comp-ph
keywords
densityfittinggaussianmixedperiodicplane-waveschemesystems
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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.
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