Electronic, Atomic and Molecular Calculations

Applying the Generator Coordinate Method

By

  • Milan Trsic, Instituto de Quimica de Sao Carlos (IQSC), Universidade de Sao Paulo, Sao Carlos, SP, Brazil
  • Alberico da Silva, Instituto de Quimica de Sao Carlos (IQSC), Universidade de Sao Paulo, Sao Carlos, Brazil

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.
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Audience

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

 

Book information

  • Published: July 2007
  • Imprint: ELSEVIER
  • ISBN: 978-0-444-52781-3


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