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Method of recurrent construction of Löwdin spin-adapted wave functions. I. Addition and subtraction operators (1982)

Panin, A. I.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 22 (1982), S. 557-573

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560220308

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