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New Trends in Quantum Systems in Chemistry and Physics

Volume 1 Basic Problems and Model Systems Paris, France, 1999

  • Book
  • © 2001

Overview

Editors:
  1. J. Maruani

    1. Centre de Mecanique Ondulatoire Appliquee (C.M.O.A.), Paris, France

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  2. Christian Minot
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  3. R. McWeeny

    1. Università di Pisa Dipto. di Chimica e Chimica Industriale, Pisa, Italy

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  4. Y.G. Smeyers

    1. CSIC Madrid Inst. Estructura de la Materia, Madrid, Spain

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  5. Stephen Wilson

    1. Rutherford Appleton Laboratory, Didcot, Oxon., United Kingdom

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Part of the book series: Progress in Theoretical Chemistry and Physics (PTCP, volume 6)

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Table of contents (21 chapters)

  1. Front Matter

    Pages i-xii
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  2. Density Matrices and Density Functionals

    1. Are Exact Kohn-Sham Potentials Equivalent to Local Functions?

      • R. K. Nesbet, R. Colle
      Pages 3-11

    2. Theory of Exact Exchange Relations for a Single Excited State

      • Á. Nagy
      Pages 13-24

    3. Correlation Energy Contributions from Low-lying States to Density Functionals in the KLI Approximation

      • C. Gutle, A. Savin, J. B. Krieger
      Pages 25-44

    4. Orbital Local-scaling Transformation Approach: Fermionic Systems in the Ground State

      • Ya. I. Delchev, A. I. Kuleff, P. Tz. Yotov, J. Maruani, R. L. Pavlov
      Pages 45-61

    5. Reduced Density-matrix Treatment of Spin-orbit Interaction Terms in Many-electron Systems

      • R. L. Pavlov, A. I. Kuleff, P. Tz. Yotov, J. Maruani, Ya. I. Delchev
      Pages 63-74

  4. Relativistic Formulations and Effects

    1. Relativistic Quantum Mechanics of Atoms and Molecules

      • H. M. Quiney
      Pages 135-173

    2. Variational Principle in the Dirac Theory: Spurious Solutions, Unexpected Extrema and Other Traps

      • Monika Stanke, Jacek Karwowski
      Pages 175-190

    3. Relativistic Multireference Many-body Perturbation Theory

      • Marius Jonas Vilkas, Konrad Koc, Yasuyuki Ishikawa
      Pages 191-218

    4. Relativistic Valence Bond Theory and its Application to Metastable XE2

      • S. Kotochigova, E. Tiesinga, I. Tupitsyn
      Pages 219-242

    5. Relativistic Quantum Chemistry of Superheavy Transactinide Elements

      • Gulzari L. Malli
      Pages 243-255

  6. Nuclear Motion

    1. Large Amplitude Motions in Electronically Excited States: A Study of the S1 Excited State of Formic Acid

      • Leanne M. Beaty-Travis, David C. Moule, Camelia Munoz-Caro, Alfonso Nino
      Pages 347-358

    2. Ab-initio Harmonic Analysis of Large-amplitude Motions in Ethanol Dimers

      • M. Luisa Senent, Yves G. Smeyers, Rosa Domínguez-Gómez
      Pages 359-374
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Keywords

About this book

These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999, A total ofone hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest ofthe world. They discussed the state of the art, new trends, and future evolution of the methods and applications. The workshop was held in the old town of Marly-le-Roi, which lies to the West of Paris between the historic centres of Saint-Germain-en-Laye and Versailles. Participants were housed at the National Youth Institute, where over sixty lectures were given by l- ding members ofthe scientific community; in addition, over sixty posters were presented in two very animated sessions. We are grateful to the oral speakers and to the poster p- senters for making the workshop such an stimulating experience. The social programme was also memorable - and notjust for the closing banquet, which was held at the French Senate House. We are sure that participants will long remember their visit to the 'Musée des Antiquités Nationales': created by Napoleon III at the birthplace ofLouis XIV, this museum boasts one ofthe world finest collections ofarcheological artifacts. The Marly-le-Roi workshop followed the format established at the three previous meetings, organized by Prof.

Editors and Affiliations

  • Centre de Mecanique Ondulatoire Appliquee (C.M.O.A.), Paris, France

    J. Maruani

  • Università di Pisa Dipto. di Chimica e Chimica Industriale, Pisa, Italy

    R. McWeeny

  • CSIC Madrid Inst. Estructura de la Materia, Madrid, Spain

    Y.G. Smeyers

  • Rutherford Appleton Laboratory, Didcot, Oxon., United Kingdom

    Stephen Wilson

Bibliographic Information

  • Book Title: New Trends in Quantum Systems in Chemistry and Physics

  • Book Subtitle: Volume 1 Basic Problems and Model Systems Paris, France, 1999

  • Editors: J. Maruani, Christian Minot, R. McWeeny, Y.G. Smeyers, Stephen Wilson

  • Series Title: Progress in Theoretical Chemistry and Physics

  • DOI: https://doi.org/10.1007/0-306-46951-0

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media B.V. 2001

  • Softcover ISBN: 978-1-4020-0411-7Published: 30 June 2003

  • eBook ISBN: 978-0-306-46951-0Published: 11 April 2006

  • Series ISSN: 1567-7354

  • Series E-ISSN: 2215-0129

  • Edition Number: 1

  • Number of Pages: XII, 424

  • Topics: Physical Chemistry, Mathematical Logic and Foundations, Computer Applications in Chemistry

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