Electronic structure : basic theory and practical methods

著者
    • Martin, Richard M.
書誌事項

Electronic structure : basic theory and practical methods

Richard M. Martin

Cambridge University Press, 2004

  • : hbk

この図書・雑誌をさがす
注記

Includes bibliographical references (p. [576]-617) and index

内容説明・目次

内容説明

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.

目次

  • 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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詳細情報
  • NII書誌ID(NCID)
    BA66781825
  • ISBN
    • 9780521782852
  • LCCN
    2003044028
  • 出版国コード
    uk
  • タイトル言語コード
    eng
  • 本文言語コード
    eng
  • 出版地
    Cambridge
  • ページ数/冊数
    xxiii, 624 p.
  • 大きさ
    26 cm
  • 分類
  • 件名
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