Electronic Structure: Basic Theory and Practical Methods
Electronic Structure: Basic Theory and Practical Methods
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发表时间：
2004
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通讯作者：
Richard M. Martin
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作者：
Richard M. Martin
第一部分第二节概述和背景主题：1.导言2. 3.概述理论背景4周期性固体和电子带5.均匀电子气与简单金属第二部分。密度泛函理论：6。密度泛函理论：基础7. 8.第八章.交换和相关的泛函9.解决科恩-沙姆方程第三部分。关于原子的重要信息：10。原子的电子结构伪势第四部分。电子结构的测定，三种基本方法：12.平面波和网格：基础13.平面波和网格：完整的计算14.定域轨道：紧束缚15.定域轨道：完整计算16.增强功能：APW、KKR、MTO 17。增广函数：线性方法第五部分：从电子结构预测物质的性质-最近的发展：18。量子分子动力学（QMD）19.响应函数：光子，磁振子... 20.激发光谱和光学性质21.瓦尼尔函数22.极化，本地化和贝里的阶段23.时间复杂度O（N）在哪里可以找到更多的参考文献索引。
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.