Electronic Structure Basic Theory and Practical Methods

ISBN-10: 0521534402
ISBN-13: 9780521534406
Edition: N/A
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Description: The study of the electronic structure of materials is at a momentous stage, with the emergence of new computational methods and theoretical approaches. This volume provides an introduction to the field and describes its conceptual framework, the  More...

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Book details

Publisher: Cambridge University Press
Publication date: 10/23/2008
Binding: Paperback
Pages: 650
Size: 6.75" wide x 9.50" long x 1.25" tall
Weight: 3.036
Language: English

The study of the electronic structure of materials is at a momentous stage, with the emergence of new computational methods and theoretical approaches. This volume provides an introduction to the field and describes its conceptual framework, the capabilities of present methods, limitations, and challenges for the future. Many properties of materials can now be determined directly from the fundamental equations of quantum mechanics, bringing new insights into critical problems in physics, chemistry, and materials science.

Richard Martin is Professor of Physics at the University of Illinois at Urbana-Champaign. He is a recipient of the Alexander von Humboldt Senior Scientist Award, and is a fellow of the American Physical Society (APS) and the American Association for the Advancement of Science. He has served on several editorial boards of the APS, including Physical Review and Physical Review Letters, and Reviews of Modern Physics where he was associate editor for condensed matter theory.

Preface
Acknowledgements
Notation
Overview and Background Topics
Introduction
Overview
Theoretical background
Periodic solids and electron bands
Uniform electron gas and simple metals
Density Functional Theory
Density functional theory: foundations
The Kohn-Sham ansatz
Functionals for exchange and correlation
Solving the Kohn-Sham equations
Important Preliminaries on Atoms
Electronic structure of atoms
Pseudopotentials
Determination of Electronic Structure, The Three Basic Methods
Plane waves and grids: basics
Plane waves and grids: full calculations
Localized orbitals: tight binding
Localized orbitals: full calculations
Augmented functions: APW, KKR, MTO
Augmented functions: linear methods
Predicting Properties of Matter from Electronic Structure - Recent Developments
Quantum molecular dynamics (QMD)
Response functions: photons, magnons ...
Excitation spectra and optical properties
Wannier functions
Polarization, localization and Berry's phases
Locality and linear scaling O (N) methods
Where to find more
Appendixes
References
Index

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