Overview

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.

Full Product Details

Author:   Peter R. Surjan
Publisher:   Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
Imprint:   Springer-Verlag Berlin and Heidelberg GmbH & Co. K
Edition:   1999 ed.
Volume:   203
Dimensions:   Width: 15.60cm , Height: 1.50cm , Length: 23.40cm
Weight:   1.180kg
ISBN:  

9783540657545

ISBN 10:   3540657541
Pages:   236
Publication Date:   18 June 1999
Audience:   College/higher education ,  Professional and scholarly ,  Postgraduate, Research & Scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   In Print  
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Table of Contents

Electron Correlation in Small Molecules: Grafting CI onto CC.- Extremal Electron Pairs — Application to Electron Correlation, Especially the R12 Method.- Many-Body Perturbation Theory with Localized Orbitals — Kapuy’s Approach.- An Introduction to the Theory of Geminals.- Extended Geminal Models.- Ab Initio Modern Valence Bond Theory.- Modern Correlation Theories for Extended, Periodic Systems.- Local Space Approximation Methods for Correlated Electronic Structure Calculations in Large Delocalized Systems that are Locally Perturbed.- Local Electron Densities and Functional Groups in Quantum Chemistry.- Electron Correlation and Reduced Density Matrices.- Localization via Density Functionals.

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