Methods in Computational Molecular Physics

Author:   Geerd H.F. Diercksen ,  Stephen Wilson
Publisher:   Springer
Edition:   1983 ed.
Volume:   113
ISBN:  

9789027716385


Pages:   367
Publication Date:   31 August 1983
Format:   Hardback
Availability:   In Print   Availability explained
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Methods in Computational Molecular Physics


Overview

This NATO Advanced Study Institute was concerned with modern ab initio methods for the determination of the electronic structure of molecules. Recent years have seen considerable progress in computer technology and computer science and these developments have had a very significant influence on computational molecular physics. Progress in computer technology has led to increasingly larger and faster systems as well as powerful minicomputers. Simultaneous research in computer science has explored new methods for the optimal use of these resources. To a large extent develop­ ments in computer technology, computer science and computational molecular physics have been mutually dependent. The availability of new computational resources, particularly minicomputers and, more recently, vector processors, has stimulat'ed a great deal of research in molecular physics. Well established techniques have been reformulated to make more efficient use of the new computer technology and algorithms which were previously computationally intractable have now been successfully implemented. This research has given a new and exciting insight into molecular structure and molecular processes by enabling smaller systems to be studied in greater detail and larger systems to be studied for the first time.

Full Product Details

Author:   Geerd H.F. Diercksen ,  Stephen Wilson
Publisher:   Springer
Imprint:   Kluwer Academic Publishers
Edition:   1983 ed.
Volume:   113
Dimensions:   Width: 15.50cm , Height: 2.20cm , Length: 23.50cm
Weight:   1.570kg
ISBN:  

9789027716385


ISBN 10:   9027716382
Pages:   367
Publication Date:   31 August 1983
Audience:   College/higher education ,  Professional and scholarly ,  Postgraduate, Research & Scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   In Print   Availability explained
This item will be ordered in for you from one of our suppliers. Upon receipt, we will promptly dispatch it out to you. For in store availability, please contact us.

Table of Contents

Molecular Integrals for Gaussian Type Functions.- On the Evaluation of Exponential (Slater) Type Integrals.- Basis Sets.- Matrix Eigenvector Methods.- Group Theory Applied to CI Methods.- The Multiconfigurational (MC) SCF Method.- The Direct CI Method.- Pair Correlation Theories.- On a Green’s Function Method for the Calculation of Ionization Spectra in the Outer and Inner Valence Region.- Introductory Polarization Propagator Theory.- Diagrammatic Many-Body Perturbation Theory.- Schrödinger Spectra.- Computers and Computation in Molecular Physics.- Participants.

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