Electronic, Atomic and Molecular Calculations: Applying the Generator Coordinate Method

ISBN-13: 9780444527813 / Angielski / Twarda / 2007 / 306 str.

Milan Trsic; Alberico B. F. da Silva

Opis

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.

* 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

Spis treści

1. Introduction2. The Generator Coordinate Method3. Analytical and Numerical Experiments for Simple Systems4. The Generator Coordinate Hartree-Fock Formalism5. Discretization Techniques6. The Role of the Weight Function in the Design of Efficient Basis Sets for Atomic and Molecular Nonrelativistic Calculations7. The Generator Coordinate Dirac-Fock Method and Relativistic Calculations for Atoms and Molecules8. The Generator Coordinate Method and Connections with Natural Orbitals and Density Functional Theory