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Compressed Representation of Kohn−Sham Orbitals via Selected Columns of the Density Matrix
Compressed Representation Kohn− Sham Orbitals Selected Columns Density Matrix
2015/7/14
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, localized basis...