A quasiparticle derivation of a zeroth-order Hamiltonian for use in multiconfigurational perturbation theories
Abstract
A derivation of a zeroth-order Hamiltonian for use in multiconfigurational perturbation theories is presented. This derivation is based on a quasiparticle Green function formalism. It is shown that this formalism can naturally describe the physical picture of the zeroth-order Hamiltonian as an approximate one-particle potential set up by the multiconfigurational reference wave function. The derivation also provides a physically meaningful definition of single-particle eigenvalues which arise from the multiconfigurational perturbation theory.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- June 1993
- DOI:
- 10.1063/1.464401
- Bibcode:
- 1993JChPh..9810102M