Kohn-Sham exchange-correlation potentials from second-order reduced density matrices

J Chem Phys. 2015 Dec 28;143(24):244116. doi: 10.1063/1.4937943.

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.

Publication types

  • Research Support, Non-U.S. Gov't