Corpus ID: 237091583

Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-Iterative Orbital Localization Scheme for the Occupied Space

@inproceedings{Fuemmeler2021SelectedCO,
  title={Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-Iterative Orbital Localization Scheme for the Occupied Space},
  author={Eric G. Fuemmeler and Anil Damle and Robert A. Distasio},
  year={2021}
}
In this work, we extend the selected columns of the density matrix (SCDM) methodology [J. Chem. Theory Comput. 2015, 11, 1463–1469]—a non-iterative and real-space procedure for generating localized occupied orbitals for condensed-phase systems—to the construction of local molecular orbitals (LMOs) in systems described using non-orthogonal atomic orbital (AO) basis sets. In particular, we introduce three different theoretical and algorithmic variants of SCDM (referred to as SCDM-M, SCDM-L, and… Expand

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