- 电子结构(英文版)
- - 作者：(美)R.M.马丁
  - 出版社：世界图书出版公司
  - ISBN：9787519220877
  - 出版日期：2017/01/01
  - 页数：624
- 售价：51.6

内容大纲
由R.M.马丁著的《电子结构(英文版)》是一部教科书，内容分为五个部分。第一部分介绍相关理论知识，重点讨论周期结构和能带论等。第二部分介绍密度泛函理论，重点讨论Kohn－Sham方法。第三部分介绍原子的重要预备知识，包括原子的电子结构和赝势。第四部分介绍确定电子结构的三个基本方法：平面波和网格方法，局域化轨道方法和缀加函数方法。第五部分介绍从电子结构确定材料性质的一些新进展，包括量子分子动力学、响应函数、极化和局域化。
作者介绍
目录
Preface
Acknowledgments
Notation
Part I Overview and background topics
  1 Introduction
    Summary
    1.1  Quantum theory and the origins of electronic structure
    1.2  Emergence of quantitative calculations
    1.3  The greatest challenge: electron correlation
    1.4  Recent developments
    Select further reading
    Overview
  2 Summary
    2.1  Electronic ground state: bonding and characteristic structures
    2.2  Volume or pressure as the most fundamental variable
    2.3  Elasticity: stress-strain relations
    2.4  Magnetism and electron-electron interactions
    2.5  Phonons and displacive phase transitions
    2.6  Thermal properties: solids, liquids, and phase diagrams
    2.7  Atomic motion: diffusion, reactions, and catalysis
    2.8  Surfaces, interfaces, and defects
    2.9  Nanomaterials: between molecules and condensed matter
    2.10  Electronic excitations: bands and band gaps
    2.11  Electronic excitations: heat capacity, conductivity, and optical spectra
    2.12  Example of MgB2: bands, phonons, and superconductivity
    2.13  The continuing challenge: electron correlation
      Select further reading
  3 Theoretical background
    Summary
    3.1  Basic equations for interacting electrons and nuclei
    3.2  Coulomb interaction in condensed matter
    3.3  Force and stress theorems
    3.4  Statistical mechanics and the density matrix
    3.5  Independent-electron approximations
    3.6  Exchange and correlation
    3.7  Perturbation theory and the "2n + 1 theorem"
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    Exercises
  4 Periodic solids and electron bands
    Summary
    4.1  Structures of crystals: lattice + basis
    4.2  The reciprocal lattice and Brillouin zone
    4.3  Excitations and the Bloch theorem
    4.4  Time reversal and inversion symmetries
    4.5  Point symmetries
    4.6  Integration over the Brillouin zone and special points
    4.7  Density of states
    Select further reading
    Exercises
  5 Uniform electron gas and simple metals

    Summary
    5.1  Non-interacting and Hartree-Fock approximations
    5.2  The correlation hole and energy
    5.3  Binding in sp-bonded metals
    5.4  Excitations and the Lindhard dielectric function
    Select further reading
    Exercises
Part II Density functional theory
  6 Density functional theory: foundations
    Summary
    6.1  Thomas-Fermi-Dirac approximation: example of a functional
    6.2  The Hohenberg-Kohn theorems
    6.3  Constrained search formulation of density functional theory
    6.4  Extensions of Hohenberg-Kohn theorems
    6.5  Intricacies of exact density functional theory
    6.6  Difficulties in proceeding from the density
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    Exercises
  7 The Kohn-Sham auxiliary system
    ……
  8 Functionals for exchange and correlation
  9 Solving 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 Quantm molecular dynamics (QMD)
  19 Response functions: phonons, 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
References
Index

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作者介绍

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