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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