Kohn–Sham exchange-correlation potentials from second-order reduced density matrices Academic Article uri icon

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abstract

  • We describe a practical algorithm for constructing the Kohn-Sham exchange-correlation potential corresponding to a given second-order reduced density matrix. Unlike conventional Kohn-Sham inversion methods in which such potentials are extracted from ground-state electron densities, the proposed technique delivers unambiguous results in finite basis sets. The approach can also be used to separate approximately the exchange and correlation potentials for a many-electron system for which the reduced density matrix is known. The algorithm is implemented for configuration-interaction wave functions and its performance is illustrated with numerical examples.

authors

  • Cuevas-Saavedra, Rogelio
  • Ayers, Paul
  • Staroverov, Viktor N

publication date

  • December 28, 2015