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On the minimization of the global variance in the 1-Reduced local-energy matrix (1986)

Thomas, Gerald F.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 29 (1986), S. 867-873

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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: By minimizing the global variance in the 1-reduced local-energy matrix E1(X1; X1′), subject to the normalization of the 1-reduced density matrix ρ1(X1;X1′), one derives an integral matrix equation for E1(X1;X1′) as a functional of ρ1(X1;X1′) at the location (X1;X1′) of an arbitrary member of an N (≥ 2)-particle system. The implications for the possible local improvement in the accuracy of approximate wave functions through the imposition of global constraints are briefly discussed.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560290424

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