Description

# Quantum Systems in Chemistry and Physics, Part I

Advances in Quantum Chemistry Series, Vol. 31

## Directors of collection: Sabin John R., Zerner Michael C., Brandas Erkki J.

## Editor-in-Chief: Lowdin Per-Olov

Language: Anglais
Publication date: 11-1998

368 p. · 15.2x22.9 cm · Hardback

368 p. · 15.2x22.9 cm · Hardback

## Description

/li>## Contents

/li>## Readership

/li>

The description of quantum systems is fundamental to an understanding of many problems in chemistry and physics. This volume records a representative slection of the papers delivered at the second European Workshop on

Key Features

* Covers the following topics:

* Density matrices and density functional theory

* Electron correlation

* Relativistic effects

* Valence theory

* Nuclear motion

* Response theory

* Condensed matter

* Chemical reactions

**Quantum Systems in Chemistry and Physics**which was held at Jesus College, Oxford, April 69, 1997. The purpose of this international Workshop was to bring together chemists and physicists with a common interest--the quantum mechanical many-body problem--and to encourage collaboration and exchange of ideas on the fundamentals by promoting innovative theory and conceptual development rather than improvements in computatorial techniques and routine applications.Key Features

* Covers the following topics:

* Density matrices and density functional theory

* Electron correlation

* Relativistic effects

* Valence theory

* Nuclear motion

* Response theory

* Condensed matter

* Chemical reactions

*B.T. Sutcliffe,*Quantum Systems in Chemistry and Physics: Some Hopes and Fears.

*R. McWeeny,*Separability of Quantum Systems: A Density Matrix Approach.

*C. Valdemoro, M.P. de Lara-Castells, C. Perez-Romero, and L.M. Tel,*The First Order Contracted Density Equations: Correlation Effects.

*Y.I. Delchev, A.I. Kuleff, R.L. Pavlov, and J. Maruani,*A Consistent Calculation of Atomic Energy Shell Corrections: Strutinsky's Method in the Hartree-Fock-Roothaan Scheme.

*J. Mášik and I. Hubac,*Multireference Brillouin-Wigner Coupled-Cluster Theory: Single-Root Approach.

*T. van Mourik, A.K. Wilson, K.A. Peterson, D.E. Woon, and T.H. Dunning, Jr.,*The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets.

*I.G. Kaplan,*Role of Electron Correlation in Non-Additive Forces and

*Ab Initio*Model Potentials for Small Metal Cluster.

*D. Moncrieff and S. Wilson,*Distributed Gaussian Basis Sets in Correlation Energy Studies: The Second Order Correlation Energy for the Ground State of the Hydrogen Molecule.

*J. Rychlewski,*Explicitly Correlated Functions in Molecular Quantum Chemistry.

*J. Avery,*Many-Electron Sturmians as an Alternative to the SCF-CI Method.

*C. Kozmutza and E. Tfirst,*A Study of the Basis Set Superposition Effect in Weakly Interacting Systems: A Use of Localized Representation.

*E. Gianinetti, I. Vandoni, A. Famulari, and M. Raimondi,*Extension of the SCF-MI Method to the Case of K Fragments One of Which is and Open Shell.

*T. Thorsteinsson and S. Rettrup,*Parallelization of the CI Program PEDICI.

*A.S. Shalabi and S. Wilson,*On the Convergence of the Many-Body Perturbation Theory Second-Order Energy Component for Negative Ions Using Systematically Constructed Basis Sets of Primitive Gaussian-Type Functions.

*U. Kaldor and E. Eliav,*High-Accuracy Calculations for Heavy and Super-Heavy Elements. Subject Index.

AUDIENCE: Researchers in quantum chemistry, mathematics, biology, and physics. Universities and industrial research and development groups working on biological molecules and new materials.

© 2019 LAVOISIER S.A.S.