Electronic Structure: Basic Theory and Practical Methods (絕)
- 20本以上，享 8.5折
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- 一般書籍
- ISBN：9780521782852
- 作者：Richard M. Martin
- 版次：1
- 年份：2004
- 出版商：Cambridge University
- 頁數/規格：624頁
書籍介紹
本書特色
目錄
Description
The study of the electronic structure of materials is at a momentous stage, with new algorithms and computational methods and rapid advances in basic theory. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing new insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.
The study of the electronic structure of materials is at a momentous stage, with new algorithms and computational methods and rapid advances in basic theory. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing new insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.
Features
- An associated web site features additional resources for students
- Presents a unified exposition of the basic theory and methods of electronic structure, showing similarities and differences, advantages and disadvantages
- Contains extensive exercises to challenge the reader and aid in self-study
Table of Contents
Part I. Overview and Background Topics
1. Introduction
2. Overview
3. Theoretical background
4. Periodic solids and electron bands
5. Uniform electron gas and simple metals
Part II. Density Functional Theory: 6. Density functional theory: foundations
7. The Kohn–Sham ansatz
8. Functionals for exchange and correlation
9. Solving the Kohn–Sham equations
Part III. Important Preliminaries on Atoms
10. Electronic structure of atoms
11. Pseudopotentials
Part IV. Determination of Electronic Structure, The Three Basic Methods
12. Plane waves and grids: basics
13. Plane waves and grids: full calculations
14. Localized orbitals: tight binding
15. Localized orbitals: full calculations
16. Augmented functions: APW, KKR, MTO
17. Augmented functions: linear methods
Part V. Predicting Properties of Matter from Electronic Structure – Recent Developments
18. Quantum molecular dynamics (QMD)
19. Response functions: photons, magnons
20. Excitation spectra and optical properties
21. Wannier functions
22. Polarization, localization and Berry's phases
23. Locality and linear scaling O (N) methods
24. Where to find more
Part I. Overview and Background Topics
1. Introduction
2. Overview
3. Theoretical background
4. Periodic solids and electron bands
5. Uniform electron gas and simple metals
Part II. Density Functional Theory: 6. Density functional theory: foundations
7. The Kohn–Sham ansatz
8. Functionals for exchange and correlation
9. Solving the Kohn–Sham equations
Part III. Important Preliminaries on Atoms
10. Electronic structure of atoms
11. Pseudopotentials
Part IV. Determination of Electronic Structure, The Three Basic Methods
12. Plane waves and grids: basics
13. Plane waves and grids: full calculations
14. Localized orbitals: tight binding
15. Localized orbitals: full calculations
16. Augmented functions: APW, KKR, MTO
17. Augmented functions: linear methods
Part V. Predicting Properties of Matter from Electronic Structure – Recent Developments
18. Quantum molecular dynamics (QMD)
19. Response functions: photons, magnons
20. Excitation spectra and optical properties
21. Wannier functions
22. Polarization, localization and Berry's phases
23. Locality and linear scaling O (N) methods
24. Where to find more
