Electronic Structure（ISBN=9780521534406） mobi 下载 fb2 夸克云 azw3 网盘 pdf pmlz

　　The study of the electronic structure of materials is at a

momentous stage, with the emergence of computational methods and

theoretical approaches. Many properties of materials can now be

determined directly from the fundamental equations for the

electrons, providing 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.

Preface

Acknowledgements

Notation

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

Appendixes

References

Index.

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书籍介绍

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.