Jorge Kohanoff (Queen's University Belfast)

Electronic Structure Calculations for Solids and Molecules

Theory and Computational Methods

• Gebundenes Buch

Produktbeschreibung

This 2006 textbook for graduate students in physics and chemistry describes the theoretical approaches and computational techniques for studying the behavior of electrons. The first part covers the theoretical methods, including both density-functional theory and Hartree-Fock theory and the latter part discusses the different computational methods.

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Produktdetails

• Verlag: Cambridge University Press
• Seitenzahl: 372
• Erscheinungstermin: 1. August 2012
• Englisch
• Abmessung: 250mm x 175mm x 25mm
• Gewicht: 820g
• ISBN-13: 9780521815918
• ISBN-10: 0521815916
• Artikelnr.: 24258924

Autorenporträt

Jorge Kohanoff is Reader in Applied Mathematics and Theoretical Physics at Queen's University Belfast. He has contributed to computational methods and applications in electronic structure, statistical mechanics and Car-Parrinello molecular dynamics simulations.

Inhaltsangabe

Preface
List of symbols
List of acronyms
Part I. Theory: 1. The problem of the structure of matter
2. The electronic problem
3. Quantum many-body theory: chemical approaches
4. Density function theory
5. Exchange and correlation in DFT: approximation and their performance
Part II. Computational Methods: 6. Solving the electronic problem in practice
7. Atomic pseudopotentials
8. Basis sets
9. Electronic structure methods
10. Simplified approaches to the electronic problem
11. Diagonalization and electronic self-consistency
12. First-principles molecular dynamics (Car-Parrinello)
Index.