most citedAn unambiguous and robust formulation for Wannier localization

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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…