Mean-field density matrix decompositions.

@article{Eriksen2020MeanfieldDM,
  title={Mean-field density matrix decompositions.},
  author={Janus Juul Eriksen},
  journal={The Journal of chemical physics},
  year={2020},
  volume={153 21},
  pages={
          214109
        }
}
  • J. J. Eriksen
  • Published 22 September 2020
  • Computer Science
  • The Journal of chemical physics
We introduce new and robust decompositions of mean-field Hartree-Fock and Kohn-Sham density functional theory relying on the use of localized molecular orbitals and physically sound charge population protocols. The new lossless property decompositions, which allow for partitioning one-electron reduced density matrices into either bond-wise or atomic contributions, are compared to alternatives from the literature with regard to both molecular energies and dipole moments. Besides commenting on… 
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9 Citations
Background Citations
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Methods Citations
3

9 Citations

Decomposed Mean-Field Simulations of Local Properties in Condensed Phases.

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  • Chemistry
    The journal of physical chemistry letters
  • 2021
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Erratum: "Mean-field density matrix decompositions" [J. Chem. Phys. 153, 214109 (2020)].

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