Research Catalog

Title

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

Publication

Berlin ; New York : Springer, 1999.

Items in the Library & Off-site

Details

Additional Authors

• Surján, Péter R., 1955-
• Bartlett, Rodney J.

Description

viii, 232 pages : illustrations; 25 cm

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.

Series Statement

Topics in current chemistry ; 203

Uniform Title

Topics in current chemistry ; 203.

Subject

• Quantum theory
• Electron configuration
• Nuclear spin
• Électrons > Corrélation
• Spin
• Théorie quantique
• 35.11 quantum chemistry, chemical bonds
• Electron configuration
• Nuclear spin
• Quantum theory
• Elektronenkorrelation
• Lokalisierter Zustand
• Quantenchemie
• Kwantumchemie
• Elektroncorrelatie
• Lokalisatie
• Valentie (scheikunde)
• Elektronenstructuur
• Density function theory
• Twee-elektronenbanen
• Structure électronique
• Chimie quantique
• Lokalisierter Zustand
• Elektronenkorrelation

Genre/Form

• Aufsatzsammlung.
• Festschriften
• Festschriften.

Bibliography (note)

• Includes bibliographical references.

Additional Formats (note)

• Also available in an electronic version.

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.

ISBN

• 3540657541
• 9783540657545

LCCN

74644622

OCLC

• ocm41634204
• 41634204
• SCSB-767126

Owning Institutions

Princeton University Library