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19992023
most citedGeneration of Projector Augmented-Wave atomic data: a 71 elements validated table in the XML format

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physics.chem-ph2023

density matrix to estimate self-consistent total energy in solids

Adam Hassan Denawi, Fabien Bruneval, Marc Torrent +1

The approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consis…