ELEMENTARY PRESENTATION OF SELF-CONSISTENT INTERMEDIATE HAMILTONIANS AND PROPOSAL OF 2 TOTALLY DRESSED SINGLES AND DOUBLES CONFIGURATION-INTERACTION METHODS

Citation
Jp. Malrieu et al., ELEMENTARY PRESENTATION OF SELF-CONSISTENT INTERMEDIATE HAMILTONIANS AND PROPOSAL OF 2 TOTALLY DRESSED SINGLES AND DOUBLES CONFIGURATION-INTERACTION METHODS, The Journal of chemical physics, 100(2), 1994, pp. 1440-1449
Citations number
62
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
100
Issue
2
Year of publication
1994
Pages
1440 - 1449
Database
ISI
SICI code
0021-9606(1994)100:2<1440:EPOSIH>2.0.ZU;2-7
Abstract
Intermediate Hamiltonians are effective Hamiltonians which are defined on an N-dimensional model space but which only provide n<N exact eige nvalues and the projections of the corresponding eigenvectors onto the model space. For a single root research, the intermediate Hamiltonian may be obtained from the restriction of the Hamiltonian to the model space by an appropriate, uniquely defined dressing of the diagonal ene rgies or of the first column. Approximate self-consistent dressings ma y be proposed. The simplest perturbative form gives the same result as the original 2nd order intermediate Hamiltonian or the ''shifted B-k' ' technique but it is of easier implementation. Self-consistent inclus ion of higher order exclusion principle violating corrections greatly improves the results, especially for nearly degenerate problems, as sh own on several illustrative applications. Possible generalizations to enlarged or reduced model spaces are discussed.