Electronic, Atomic and Molecular Calculations

Electronic, Atomic and Molecular Calculations, 1st Edition

Applying the Generator Coordinate Method

Electronic, Atomic and Molecular Calculations, 1st Edition,ISBN9780444527813

Elsevier Science




240 X 165

The first book on the GCM and applications

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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


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.


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

Electronic, Atomic and Molecular Calculations, 1st Edition

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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