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Self-consistent field low rank perturbation method

Horvat, Dražen; Đaković, Zorislav; Živković, Tomislav (1999) Self-consistent field low rank perturbation method. Croatica Chemica Acta, 72 (4). pp. 945-952. ISSN 0011-1643

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The LRP-method is applied to the generalized perturbed eigenvalue equation, where the solution of the reference unperturbed equation is known. This method is generalized to the SCF approach. A simple case of rank one perturbation is considered. It is shown that the operation count required to perform a single SCF iteration is of the order O(n(2)), where n is the order of the matrices considered. This operation count is essentially independent of the magnitude of the perturbation. In addition, the number of SCF iterations increases very slowly with the magnitude of the perturbation. The SCF LRP method can be applied to those problems where the rank of the perturbation is relatively small. In particular, it can be applied to localized perturbations, where only a few perturbation matrix elements are nonzero. Such are, for example, substitution of an atom in a molecule by a heteroatom, formation or breaking of a chemical bond, etc.

Item Type: Article
Uncontrolled Keywords: low rank perturbation; SCF method; generalized eigenvalue equation
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Physical Chemistry
Project titleProject leaderProject codeProject type
Istrazivanja statičkih i dinamičkih svojstava molekulaAleksandar Sabljić00980605MZOS
Depositing User: Tomislav Živković
Date Deposited: 25 Nov 2013 11:56

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