Optimized effective potential from a correlated wave function: optimized effective potential-generalized valence bond (OEP-GVB).
The optimized effective potential (OEP) method allows orbital-dependent functionals to be used in density functional theory. Traditionally the orbital-dependent functional of interest has been the Hartree-Fock energy, leading to exact exchange density functional theory. Here we present results that use a generalized valence-bond (GVB) wave function, a multiconfigurational wave function that includes static correlation and dissociates to the proper limits. We demonstrate the effectiveness of the OEP-GVB method by showing the dissociation of H2 and the excitation spectrum of He.
Muller
Richard P
RP
Sandia National Laboratories, PO Box 5800, Albuquerque, New Mexico 87185-1110, USA. rmuller@sandia.gov
Desjarlais
Michael P
MP