Correlation and localization

Correlation and localization

by Bartlett, Rodney J. Surjan, Peter R.

Type Book
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This volume contains review and research articles in one particular area 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 …

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Title Statements

  • Full title :Correlation and localization / volume editor, P.R. Surján ; with contributions by R.J. Bartlett [and others].

Summary

This volume contains review and research articles in one particular area 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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Edition Statements

  • Publication Date:1999.

Publication Statements

  • Publisher(s):Springer
  • Place of Publication:Berlin
  • Language:eng
  • Publication Date:1999.

The Physical Object

  • Description:viii, 232 pages : : illustrations ; : 25 cm

Edition Identifiers

  • ISBN:3540657541, 9783540657545
  • oclc:ocm41634204
  • LC Classification:QD1

Table of Contents

Electron correlation in small molecules : grafting CI onto CC / J. Paulus, X. Li -- Extremal electron pairs : application to electron correlation, especially the R12 method / W. Klopper [and others] -- Many-body perturbation theory with localized orbitals : Kapuy's approach / J. Pipek, F. Bogár -- An introduction to the theory of geminals / P.R. Surján -- Extended geminal models / I. Røeggen -- Ab initio modern valence bond theory / M. Raimondi, D.L. Cooper -- Modern correlation theories for extended, periodic systems / J.-Q. Sun, R.J. Bartlett -- Local space approximation methods for correlated electronic structure calculations in large delocalized systems that are locally perturbed / B. Kirtman -- Local electron densities and functional groups in quantum chemistry / P.G. Mezey -- Electron correlation and reduced density matrices / C. Valdermoro -- Localization via density functionals / N.H. March.

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Subjects

35.11 quantum chemistry, chemical bonds Aufsatzsammlung Chimie quantique Density function theory Electron configuration Électrons -- Corrélation Elektroncorrelatie Elektronenkorrelation Elektronenstructuur Festschriften Kwantumchemie Lokalisatie Lokalisierter Zustand Nuclear spin Quantenchemie Quantum theory spin Structure électronique Théorie quantique Twee-elektronenbanen

Writers

Bartlett, Rodney J. Surjan, Peter R.

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