Fast and robust all-electron density functional theory calculations in solids using orthogonalized enriched finite elements
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DOI: 10.1103/physrevb.104.085112
Abstract: We present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by augmenting the classical FE… read more here.
Keywords: enriched finite; solids using; calculations solids; electron ... See more keywords