Mean-field density matrix decompositions.

  title={Mean-field density matrix decompositions.},
  author={Janus Juul Eriksen},
  journal={The Journal of chemical physics},
  volume={153 21},
  • 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… 

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

  • J. J. Eriksen
  • Chemistry
    The journal of physical chemistry letters
  • 2021
A robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a basis of spatially localized molecular orbitals is demonstrated.

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