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.
R.Colle (2009). A variational density matrix approach with nonlocal effective potential. THEORETICAL CHEMISTRY ACCOUNTS, 123, 183-187 [10.1007/s00214-009-0515-2].
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
