title: Kohn-Sham exchange-correlation potentials from second-order reduced density matrices.
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.affiliation: Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
authors.forename: Rogelio
authors.initials: R
authors.lastname: Cuevas-Saavedra
authors.affiliation: Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
authors.forename: Paul W
authors.initials: PW
authors.lastname: Ayers
authors.affiliation: Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
authors.forename: Viktor N
authors.initials: VN
authors.lastname: Staroverov