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Science/Engineering Peter R. Surjan - Correlation and Localization

Posted on 2010-07-02




Name:Science/Engineering Peter R. Surjan - Correlation and Localization
ASIN/ISBN:3540657541
File size:5.81 Mb
Publisher: Springer
Publish Date: 1999-08-15
ISBN: 3540657541
File Type: PDF
Pages: 232 pages
File Size: 5.81 MB
   Science/Engineering Peter R. Surjan - Correlation and Localization

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Peter R. Surjan - Correlation and Localization

This volume contains review and research articles in a field of quantum chemical methodology: the theory of electron correlation and the localization problem. Correlation energy (i.e., the energy beyond the Hartree-Fock) plays an important role in the theoretical description of several chemical processes (reactions, excitations, ionization) while localization in quantum chemistry usually emerges as a mathematical transformation of the wave function. The connection between these two issues is provided by the need to evaluate correlation energy for larger molecules, which is much easier in terms of localized contributions. The articles selected discuss copuled cluster, perturbational and geminal-based schemes, and cover wave function as well as density based approaches.

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