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

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:
;  [1] ;  [2]
  1. Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7 (Canada)
  2. Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada)
Publication Date:
OSTI Identifier:
22493396
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; APPROXIMATIONS; CONFIGURATION INTERACTION; CORRELATIONS; DENSITY MATRIX; ELECTRON DENSITY; ELECTRONS; GROUND STATES; PERFORMANCE; POTENTIALS; WAVE FUNCTIONS