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Advances in the Theory of Atomic and Molecular Systems

Conceptual and Computational Advances in Quantum Chemistry

  • Book
  • © 2009

Overview

Editors:
  1. Piotr Piecuch

    1. Department of Chemistry, Michigan State University, East Lansing, USA

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  2. Jean Maruani

    1. Laboratoire de Chimie Physique CNRS and UPMC, Paris, France

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  3. Gerardo Delgado-Barrio

    1. Instituto de Física Fundamental, CSIC, Madrid, Spain

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  4. Stephen Wilson

    1. Physical & Theoretical Chemistry Laboratry, University of Oxford, Oxford, UK

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  • Discusses the most significant advances in the development of quantum methodologies as applied to atomic, molecular, and condensed matter systems
  • Provides a timely update to a spectrum of theoretical and computational chemists and physicists

Part of the book series: Progress in Theoretical Chemistry and Physics (PTCP, volume 19)

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Table of contents (20 chapters)

  1. Front Matter

    Pages I-XIII
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  2. Historical Overviews

    1. Front Matter

      Pages 1-1
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    2. An Illustrated Overview of the Origins and Development of the QSCP Meetings

      • Jean Maruani
      Pages 3-32

    3. Methylene: A Personal Perspective

      • James F. Harrison
      Pages 33-43

  4. Beyond Nonrelativistic Theory: Relativity and QED

    1. Front Matter

      Pages 71-71
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    2. The Equivalence Principle from a Quantum Mechanical Perspective

      • E.J. Brändas
      Pages 73-92

    3. Relativistically Covariant Many-Body Perturbation Procedure

      • Ingvar Lindgren, Sten Salomonson, Daniel Hedendahl
      Pages 93-113

    4. Relativistic Variational Calculations for Complex Atoms

      • Charlotte Froese Fischer
      Pages 115-128

  5. Advances in Wave Function Methods

    1. Front Matter

      Pages 129-129
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    2. Linear Scaling Local Correlation Extensions of the Standard and Renormalized Coupled-Cluster Methods

      • Wei Li, Piotr Piecuch, Jeffrey R. Gour
      Pages 131-195

    3. The Correlation Consistent Composite Approach (ccCA): Efficient and Pan-Periodic Kinetics and Thermodynamics

      • Angela K. Wilson, Nathan J. DeYonker, Thomas R. Cundari
      Pages 197-224

    4. On the Performance of a Size-Extensive Variant of Equation-of-Motion Coupled Cluster Theory for Optical Rotation in Chiral Molecules

      • T. Daniel Crawford, Hideo Sekino
      Pages 225-239

    5. Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for Carbon–Carbon Bond Breaking in Hydrocarbons

      • Jun Shen, Tao Fang, Shuhua Li
      Pages 241-255

    6. Fermi-Vacuum Invariance in Multiconfiguration Perturbation Theory

      • Ágnes Szabados, Péter R. Surján
      Pages 257-268

    7. On the Wave Function of Coulson and Fischer: A Third Way in Quantum Chemistry

      • Stephen Wilson
      Pages 269-294

  6. Advances in Density Functional Theory

    1. Front Matter

      Pages 295-295
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    2. Energy Densities of Exchange and Correlation in the Slowly Varying Region of the Airy Gas

      • John P. Perdew, Lucian A. Constantin, Adrienn Ruzsinszky
      Pages 297-310
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Keywords

About this book

Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations.

This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

Editors and Affiliations

  • Department of Chemistry, Michigan State University, East Lansing, USA

    Piotr Piecuch

  • Laboratoire de Chimie Physique CNRS and UPMC, Paris, France

    Jean Maruani

  • Instituto de Física Fundamental, CSIC, Madrid, Spain

    Gerardo Delgado-Barrio

  • Physical & Theoretical Chemistry Laboratry, University of Oxford, Oxford, UK

    Stephen Wilson

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