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Spectral density distribution of an N ‐electron Hamiltonian in a finite‐dimensional and spin‐adapted model space
Author(s) -
Rajadell F.,
Planelles J.,
Karwowski J.,
Mas V.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560202
Subject(s) - antisymmetric relation , hamiltonian (control theory) , physics , electron , wave function , quantum mechanics , space (punctuation) , diagrammatic reasoning , mathematical physics , quantum electrodynamics , mathematics , mathematical optimization , philosophy , linguistics
Expressions for moments of spectral density distributions of a many‐electron Hamiltonian defined in a finite‐dimensional, antisymmetric, and spin‐adapted model space (as, e.g., a full configuration interaction space) are derived. The moments are expressed in terms of combinations of two‐electron integrals corresponding to a symmetric (a two‐electron singlet) and antisymmetric (two‐electron triplet) two‐electron wave functions. A diagrammatic approach based on Hugenholtz‐type diagrams and leading to a simple and universal classification scheme of the terms appearing in the expression for a specific moment is proposed. © 1995 John Wiley & Sons, Inc.