Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods

by Jorge Kohanoff

• ISBN13: 9780521815918
• ISBN10: 0521815916
• Format: Hardcover
• Copyright: 2006-07-24
• Publisher: Cambridge University Press

Summary

Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.

Table of Contents

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.