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Correlation and Localization : Topics in Current Chemistry - Peter R. Surjan

Correlation and Localization

Topics in Current Chemistry

By: Peter R. Surjan (Editor)

Hardcover

Published: July 1999
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This volume contains review & research articles in a field of quantum chemical methodology: the theory of electron correlation & 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 coupled cluster, perturbational & geminal-based schemes, & cover wave function as well as density based approaches.

Electron Correlation in Small Molecules: Grafting CI onto CCp. 1
Extremal Electron Pairs - Application to Electron Correlation, Especially the R12 Methodp. 21
Many-Body Perturbation Theory with Localized Orbitals-Kapuy's Approachp. 43
An Introduction to the Theory of Geminalsp. 63
Extended Geminal Modelsp. 89
Ab Initio Modern Valence Bond Theoryp. 105
Modern Correlation Theories for Extended, Periodic Systemsp. 121
Local Space Approximation Methods for Correlated Electronic Structure
Calculations in Large Delocalized Systems that are Locally Perturbedp. 147
Local Electron Densities and Functional Groups in Quantum Chemistryp. 167
Electron Correlation and Reduced Density Matricesp. 187
Localization via Density Functionalsp. 201
Author Index Volume 201-203p. 209
Table of Contents provided by Blackwell. All Rights Reserved.

ISBN: 9783540657545
ISBN-10: 3540657541
Series: Topics in Current Chemistry
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 236
Published: July 1999
Publisher: Springer-Verlag Berlin and Heidelberg Gmbh & Co. Kg
Country of Publication: DE
Dimensions (cm): 23.4 x 15.6  x 1.91
Weight (kg): 1.18