We show that using the Colle-Salvetti correlation-energy functional [TCA 37, 329 (1975)] in the Hartree-Fock-type procedure suggested by Kohn and Sham [PR 140, A1133 (1965) Sec.IIB.Nonlocal Effective potential], one can calculate quite accurately electronic properties of systems in which the "dynamical" correlation energy is dominant. We compare our results with those obtained by Grabo and Gross [CPL 240, 141 (1995)] using the optimized effective potential method, and we discuss characteristics and advantages of our procedure.

A variational density matrix approach with nonlocal effective potential

COLLE, RENATO
2009

Abstract

We show that using the Colle-Salvetti correlation-energy functional [TCA 37, 329 (1975)] in the Hartree-Fock-type procedure suggested by Kohn and Sham [PR 140, A1133 (1965) Sec.IIB.Nonlocal Effective potential], one can calculate quite accurately electronic properties of systems in which the "dynamical" correlation energy is dominant. We compare our results with those obtained by Grabo and Gross [CPL 240, 141 (1995)] using the optimized effective potential method, and we discuss characteristics and advantages of our procedure.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/68066
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