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20062023
most citedAdaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

199 citations · 1.3k across the 122 of their papers we have counts for

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physics.comp-ph2014

Compressed representation of Kohn-Sham orbitals via selected columns of the density matrix

Anil Damle, Lin Lin, Lexing Ying

Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, l…