# Compressed Representation of Kohn-Sham Orbitals via Selected Columns of the Density Matrix.

@article{Damle2015CompressedRO, title={Compressed Representation of Kohn-Sham Orbitals via Selected Columns of the Density Matrix.}, author={Anil Damle and Lin Lin and Lexing Ying}, journal={Journal of chemical theory and computation}, year={2015}, volume={11 4}, pages={ 1463-9 } }

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 functions for the associated subspace. Our method explicitly uses the fact that density matrices associated with insulating systems decay exponentially along the off-diagonal direction in the real space representation. We avoid the usage of an optimization procedure, and the localized basis functions… Expand

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