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Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules

  • Book
  • © 1989

Overview

Editors:
  1. Mireille Defranceschi

    1. Laboratoire de Chimie, Ecole Normale Supérieure de Paris, France

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  2. Joseph Delhalle

    1. Département de Chimie, Facultés Universitaires Notre-Dame de la Paix, Namur, Belgium

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    You can also search for this editor in PubMed   Google Scholar

Part of the book series: Nato Science Series C: (ASIC, volume 271)

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Table of contents (28 chapters)

  1. Front Matter

    Pages i-xiii
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  2. Main Lectures

    1. Basic Mathematical Properties of Electronic Wave Functions in Configuration Space

      • Reinhart Ahlrichs
      Pages 1-15

    2. Basic Mathematical Properties of Electronic Wave Functions in Momentum Space

      • Edwin N. Lassettre
      Pages 17-48

    3. The Analytic Structure of Atomic and Molecular Wavefunctions and its Impact on the Rate of Convergence of Variational Calculations

      • John D. Morgan III
      Pages 49-84

    4. Stochastic Methods in Quantum Mechanics

      • Michel Caffarel
      Pages 85-105

    5. Computational Strategies and New Applications in Green’s Function Monte Carlo

      • B. H. Wells
      Pages 107-129

    6. Numerical Determination of Non-Relativistic and Relativistic Pair Correlation

      • Ann-Marie Mårtensson-Pendrill
      Pages 131-160

    7. Fully Numerical Calculations for Diatomic Systems

      • P. Pyykkö
      Pages 161-175

    8. Very Accurate Calculations for Diatomic, Neutral and Anionic Systems with Numerical Orbitals

      • Ludwik Adamowicz
      Pages 177-200

    9. The Development of an Efficient Numerical Orbital Algorithm for Polyatomic Systems: A Review of the Various Options

      • H. J. Monkhorst, S. A. Alexander
      Pages 201-207

    10. Electronic Structure Theory in Momentum Space

      • G. Berthier, M. Defranceschi, J. Delhalle
      Pages 209-238

  3. Short Contributions

    1. Should Numerical Orbital Calculations be done with Basis Sets?

      • S. A. Alexander, H. J. Monkhorst
      Pages 239-244

    2. Quantum Chemistry by Random Walk: High Accuracy for Large Molecules

      • James B. Anderson
      Pages 245-250

    3. Prolate Spheroidal Wavefunctions

      • M. Aubert-Frecon, G. Hadinger
      Pages 251-256

    4. Error Estimate in Variational Calculations of Eigenvalues and Eigenvectors

      • G. Fonte, G. Schiffrer, D. Stanzial
      Pages 257-261

    5. A Momentum Space Approach to Improve ab initio Hartree-Fock Results Based on the LCAO-GTF Approximation

      • J. G. Fripiat, J. Delhalle, M. Defranceschi
      Pages 263-268

    6. Isotope Shift MCHF Calculations in Strontium

      • M. Godefroid, N. Vaeck, Jørgen E. Hansen
      Pages 269-274

    7. Finite Element Method for the Accurate Solution of Diatomic Molecules

      • D. Heinemann, B. Fricke, D. Kolb
      Pages 275-282

    8. Momentum Space Coordinate Transformations and their use in Numerical Orbital Calculations

      • Y. Ishikawa, S. A. Alexander
      Pages 283-288

    9. Møller Plesset Calculations with Explicitly Correlated Wave Functions

      • Werner Kutzelnigg, Wim Klopper
      Pages 289-293
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Keywords

About this book

Quantum mechanical calculations in physics, chemistry and biology are widely recognized as useful interpretative and predictive tools. Unfortunately, they are plagued by unfavorable convergence limitations due to the use of finite linear combinations of basis functions. With the current computer technologies, there is a possible way out to the situation by solving numerically the corresponding wave equations. The present interest and need for numerical determination of electronic structure of atoms, diatomic and poly atomic molecules led us to organize a NATO-ARW devoted to these questions. The aim of the meeting was to provide a review of the state of the art about techniques and applications. The organizing committee consisted of Drs. G. Berthier, P. Claverie, M. Defranceschi, J. Delhalle, H.J. Monkhorst and P. Pyykk6. It was a great sorrow for us to be informed in January 88 of the death of Professor P. Claverie who supported so enthusiastically the idea of having such a meeting organized. The NATO Advanced Research Worshop on : " Numerical Determination of the Electronic Structure of Atoms, Diatomic and Poly atomic Molecules" was held at Versailles (France) from April 17th till April 22th, 1988.

Editors and Affiliations

  • Laboratoire de Chimie, Ecole Normale Supérieure de Paris, France

    Mireille Defranceschi

  • Département de Chimie, Facultés Universitaires Notre-Dame de la Paix, Namur, Belgium

    Joseph Delhalle

Bibliographic Information

  • Book Title: Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules

  • Editors: Mireille Defranceschi, Joseph Delhalle

  • Series Title: Nato Science Series C:

  • DOI: https://doi.org/10.1007/978-94-009-2329-4

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Kluwer Academic Publishers 1989

  • Hardcover ISBN: 978-0-7923-0170-7Published: 30 April 1989

  • Softcover ISBN: 978-94-010-7547-3Published: 27 September 2011

  • eBook ISBN: 978-94-009-2329-4Published: 06 December 2012

  • Series ISSN: 1389-2185

  • Edition Number: 1

  • Number of Pages: XIV, 360

  • Topics: Physical Chemistry, Atomic, Molecular, Optical and Plasma Physics, Numeric Computing

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