2000 character limit reached
Gaussian and plane-wave mixed density fitting for periodic systems
Published 22 Jul 2017 in physics.chem-ph and physics.comp-ph | (1707.07114v1)
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.
Paper Prompts
Sign up for free to create and run prompts on this paper using GPT-5.
Top Community Prompts
Collections
Sign up for free to add this paper to one or more collections.