Electronic, Atomic and Molecular Calculations book cover

Electronic, Atomic and Molecular Calculations

Applying the Generator Coordinate Method

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.

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

Hardbound, 320 Pages

Published: July 2007

Imprint: Elsevier

ISBN: 978-0-444-52781-3

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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