Electronic, Atomic and Molecular Calculations

1st Edition

Applying the Generator Coordinate Method

Authors: Milan Trsic Alberico da Silva
Hardcover ISBN: 9780444527813
eBook ISBN: 9780080547084
Imprint: Elsevier Science
Published Date: 3rd July 2007
Page Count: 320
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The Generator Coordinate Method (GCM) is a mathematical tool for the understanding of stable atomic nuclei. Electronic, Atomic and Molecular Calculations is designed to assist scientists applying GCM in the analysis of the electronic structure of atoms and molecules. There have been numerous publications covering nuclear physics and electronic structure of atoms and molecules, but this book is unique in the sense that it specifically addresses the application of GCM for such purposes. Using this book, researchers will be able to understand and calculate the electronic structure in a novel manner.

Key Features

  • Only book that covers the Generator Coordinate Method and applications for atoms, molecules and nuclei
  • Clearly describes how the GCM can be used as a powerful tool for design of atomic basis sets
  • Reviews current literature on GCM in atomic and molecular fields and a large part of the literature of the method in nuclear physics


For researchers and graduate students in quantum chemistry, computational chemistry and nuclear physics

Table of Contents

  1. Introduction
  2. The Generator Coordinate Method
  3. Analytical and Numerical Experiments for Simple Systems
  4. The Generator Coordinate Hartree-Fock Formalism
  5. Discretization Techniques
  6. The Role of the Weight Function in the Design of Efficient Basis Sets for Atomic and Molecular Nonrelativistic Calculations
  7. The Generator Coordinate Dirac-Fock Method and Relativistic Calculations for Atoms and Molecules
  8. The Generator Coordinate Method and Connections with Natural Orbitals and Density Functional Theory


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© Elsevier Science 2007
Elsevier Science
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About the Author

Milan Trsic

Affiliations and Expertise

Instituto de Quimica de Sao Carlos (IQSC), Universidade de Sao Paulo, Sao Carlos, SP, Brazil

Alberico da Silva

Affiliations and Expertise

Instituto de Quimica de Sao Carlos (IQSC), Universidade de Sao Paulo, Sao Carlos, Brazil