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Method of recurrent construction of Löwdin spin‐adapted wave functions. I. Addition and subtraction operators
Author(s) -
Panin A. I.
Publication year - 1982
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.560220308
Subject(s) - linear subspace , subtraction , wave function , symmetry (geometry) , creation and annihilation operators , spin (aerodynamics) , matrix (chemical analysis) , operator theory , physics , space (punctuation) , mathematics , quantum mechanics , mathematical physics , mathematical analysis , pure mathematics , chemistry , arithmetic , computer science , quantum , geometry , chromatography , thermodynamics , operating system
Addition and subtraction operators defined on some subspaces of the full CI space are introduced. It is shown that the effect of these operators on Löwdin many‐electron wave functions consists in adding or removing an electron without destroying spin symmetry. Upward and downward recurrence relations for the Sanibel‐type coefficients are presented. A strategy for employing the Löwdin functions for the matrix element evaluation and some special decomposition of the fermion creation–annihilation operators are discussed.