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Correlation and Localization

Name: Correlation and Localization
Brand: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
SKU: 02183035
Price: 216.63 EUR
Availability: InStock
Author: Peter R. Surjan
ISBN: 9783662156254

Peter R. Surjan

Jezik

Engleski

Knjiga Meki uvez

Libristo kod: 02183035

Nakladnici Springer-Verlag Berlin and Heidelberg GmbH & Co. KG, ožujak 2013

This volume contains review and research articles in a field of quantum chemical methodology: the th... Cijeli opis

Libristo kod: 02183035

523 b

216.63 €

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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.