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网站网址持续收集中：

http://kitchingroup.cheme.cmu.edu/dft-book/dft.html

http://hjklol.mit.edu/content/troubleshooting-common-problems-dftu

http://onlinelibrary.wiley.com/doi/10.1002/qua.24521/full 

摘录：

http://emuch.net/bbs/viewthread.php?tid=1230403&fpage=5

1. http://electronicstructure.org/

作者Richard M. Martin，1969年在美国芝加哥大学物理系取得博士学位。先后在贝尔实验室、Xerox Palo Alto研究中心与斯坦福大学从事科学研究工作。1988年加入到伊利诺伊大学厄巴纳-香槟分校，现任该校物理系教授，美国物理学会高级会员，美国科学促进会会员。发展了新的计算方法并在复杂材料的电子结构等领域做出了杰出贡献。做过Reviews of Modern Physics 的编辑。 另外， siesta 的作者之一. 而他本人比较推荐大家用他的另一个作品 abinit.

著作Electronic Structure: Basic Theory and Practical Methods  ，
内容简介：  
目前，材料电子结构研究已成为现代凝聚态物理学中一个重要分支。材料的许多物理性质可以直接从量子力学的基本方程出发进行定量计算，使得物理、化学和材料科学中的很多问题焕发出新的生机。本书是为学习或从事第一性原理计算的学生和科研人员编写的参考书。作者结合实用计算方法和实际应用，深入讲解了材料电子结构的基本理论框架及其计算方法，阐明了通过电子结构计算确定材料重要物理性质的具体过程。值得一提的是，作者还在书中评论了现有计算方法的潜力、局限性以及需要解决的挑战性问题。
       本书是一部教科书，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、以及建议进一步阅读的参考资料。

非常详细的附录提供阅读本书所需要的全部背景知识。

本书特色：（1）前后章节衔接较好，知识要点系统连贯，选题先进。

（2）行文重在讲解基本原理和计算方法，略去具体的数学推导过程，脉络连贯，简洁明晰。附录（共有15个）提供了所有背景知识和数学推导，供读者参考。‘

（3）重要思想和结论在每章开始就明确地点出，之后按逻辑顺序做进一步阐述。

（4）目前已有很多关于电子结构的理论、模型和处理方法，作者对这些理论和方法进行了综合比较和评价。
目次：

（一）综述和背景论题：绪论；综述；理论背景；周期固体和电子能带；均匀电子气体和简单金属。

（二）密度泛函理论：密度泛函理论；Kohn-Sham方法；交换关联泛函；求解Kohn-Sham方程。

（三）原子的重要预备知识：原子的电子结构；赝势。

（四）电子结构的确定——三个基本方法：平面波和网格基础；平面波和网格全面计算；局域化轨道的紧束缚；局域化轨道的全面计算；缀加函数：APW、KKR和MTO；缀加函数的线性方法。

（五）从电子结构确定材料性质的最新进展：量子分子动力学；

响应函数——声子、磁振子等；

激发谱和光学性质；

Wannier函数；

极化、局域化和贝利相；局

域性和线性标度O（N）方法；

更多相关参考资料。

附录：泛函方程；

局域自旋密度近似（LSDA）和广义梯度近似（GGA）泛函；

绝热近似；响应函数和格林函数；

介电函数和光学性质；

广延系统中的库仑相互作用；

电子结构应力；

能量和应力密度；

力的另一种表述方式；

散射和相移；

有用的等式和公式；

数值方法；电

子结构中的迭代方法；

经验赝势和紧束缚方法的源代码；

单位和换算系数。

http://electronicstructure.org/

Electronic Structure - Software

• Augmented methods

  • About FLEUR

  • LMTO-ASA basic package (v6.11)

  • Stuttgart LMTO Codes

  • The EXCITING FP-LAPW Code

  • WIEN 2k

   

   

   

   

• Crystal Structures and Information

  • Bilbao Crystallographic Server

  • Crystal Lattice Structures

  • GULP - General Utility Lattice Program

  • K vectors

   

   

   

   

• General

  • ATOMISTIX - TranSIESTA-C - State of the Art Quantum Modelling of Nanoelectronic Devices

  • CLRC Computational Science and Engineering Department - Computational Materials Science Group

  • Conquest_ An O(N) DFT Code

  • Molecular Monte Carlo Mavens

  • NAMD - Scalable Molecular Dynamics

  • Quantum Monte Carlo Home Page - Cavendish Laboratory

  • TETPACK Library

  • The Tensor Contraction Engine

  • Tight-Binding parameters periodic table

  • xmlf90, an XML parser in Fortran

   

   

   

   

• Local orbital  Codes

  • Atomistix Startpage- TranSIESTA-C

  • CRYSTAL - Electronic Structure of Periodic Systems

  • CRYSTAL Programme

  • FPLO - All-electron local orbital code

  • SeqQuest Home Page - Local orbital DFT code

  • SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms)

  • The CP2K project homepage

   

   

   

   

• Numerical Algorithm Software

  • Automatically Tuned Linear Algebra Software (ATLAS)

  • BLAS

  • HPCxTR0312.pdf (application_pdf Object)

  • LAPACK -- Linear Algebra PACKage

  • LAPACK Users' Guide -- Third Edition

  • Numerical Recipes Home Page

  • Yousef Saad - software

   

   

   

   

• Plane wave codes

  • ABINIT HOME PAGE

  • CPMD consortium page  entry page

  • ESPRESSO - Plane wave code

  • FHI98md - Fritz-Haber Institute Plane wave MD

  • PARATEC Home Page - PARAllel Total Energy Code

  • PWscf - Plane-Wave Self-Consistent Field (EXPRESSO)

  • QUANTUMESPRESSO

  • Socorro - Open source plane wave DFT code

  • VASP Group, Theoretical Physics Department, Vienna

   

   

   

   

• Pseudopotentials

  • fhi98PP pseudopotential program

  • J L Martins - Pseudopotentials

  • Octopus Web Interface for pseudopotential generation

  • Pseudopotentials - QUANTUM MONTE CARLO AND THE CASINO PROGRAM

  • The OPIUM Project

  • Vanderbilt Ultra-Soft Pseudopotential Site

   

   

   

   

• Sites for Electronic Strcuture Software

  • CCP9 - Computational Electronic Structure of Condensed Matter

  • FSatom Project - Free Software Project

  • Materials Computation Center (UIUC)

  • NANOHUB.ORG

   

   

   

   

• Tight-binding

  • TBPW code at MCC software site

  • Tight-Binding parameters periodic table

   

   

   

   

• Time dependent density functional theory

  • Time Dependent DFT - TDDFT.org

   

   

   

   

• Visualization

  • DL Visualize

  • gOpenMol

  • Grace Home

  • Open Visualization Data Explorer

  • RasMol Home Page

  • VASP Data Viewer

  • Visualization and Analysis of Quantum Chemical and Molecular Dynamics Data with VMD

  • XCrySDen - (X-Window) Crystalline Structures and Densities

  • XMakemol Homepage

   

   

   

   

• Wannier Functions

  www.wannier.org

   

   

• Available Electronic Structure Codes - Psi_k site

• The EON project - screensaver for long time simulations

/////////////////////////////////

Electronic Structure - Other useful sites

• DFT

  • Density-Functional Theory (DFT) - Sandia DFT Web site

  • Draft of book by Kieron Burke - density functional theory beta version

  • Home Page of Density Functional Theory - U North Carolina

  • PBE subroutines - Burke Web site

   

• nanotubes

  • JJ Yu's links to nanotube sites

  • Nano-tube & Nano-cone Applet by (c)S.Weber

  • nanotube structure, definitions

  • Rice - The Center for Nanoscale Science and Technology

  • Science of Fullerenes and Carbon Nanotubes

   

• Audio - Dr. Walter Kohn, UCSB Physics, Electronic Structure of Matter_ Wave Functions and Densi

• Crystallograpic Systems

• Dr. Antoine Georges, ITP & l'Ecole Normale Suprieure, Dynamical Mean Field Theory for Correlated Electron Systems

• Electronic Structure

• ElectronicStructure.org

• Fundamental Physical Constants from NIST

• Goedecker_3dfft.pdf 3d FFT for electronic structure

• http___www.physics.uc.edu_~jarrell_

• Periodic Table - WebElements _ key information _ Periodic table navigator

/////////////////////////////////////////////

Resources for Electronic Structure

• Research Groups

• Research Centers

• Software

• Courses

• Other useful sites

   

   

   

• Book Website

• Figures & images

MCC

• Schools

• Events calendar

• Career Opportunities

• Software

Electronic Structure Centers, Large groups, Institutes, Networks

• Abteilung Andersen

• Asia Pacific Center for the Theoretical Physics

• Cambridge - Quantum Monte Carlo Home Page - Cavendish Laboratory

• CAMP Homepage

• CCP9 - Computational Electronic Structure of Condensed Matter

• CECAM Home

• Center for Computational Materials Science

• Computational Science Network Strongly - Excited-State Electronic Structure and Response Functions

• Computational Science Network Strongly Strongly Correlated Materials

• CMSN Web Pages

• Computational Quantum Theory Group - Institute of Material Chemistry - TU Wien

• Computational Thermochemistry - Argonne

• DEMOCRITOS

• Fritz-Haber Institute Berlin - Theory Department

• ICTP -  Abdus Salam International Centre for Theoretical Physics

• Illinois MCC - Materials Computation Center (UIUC)

• IRRMA page

• LLNL - Metals and Alloys Group_ Methods

• LLNL_ Physics_ Quantum Simulations Group

• NERSC High Performance Computing Facility

• Nijmegen - Theoretical Physics - Nijmegen

• Psi-k - Electronic Structure Calculation of Solids and Surfaces

• PWscf

• SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms)

• TCM Group

• TheoChem at RUB

• UKCP

• VASP Group, Theoretical Physics Department, Vienna

//////////////////

Electronic Structure: Basic Theory and MethodsThis is the primary site for additional information and links for:

• Information beyond that possible to include in the book

• New updated information

• Corrections and additions

• Complete List of References - html version

Errata:

• List of most important errata - 5/17/05 - 1-page Pdf file

• Individual Errata by page number:

Back Cover

, Pages: xxi, 2, 70, 72, 75, 83, 84, 97, 127, 252, 261, 287, 296, 472, 479-80, 575Information organized by Table of Contents

• Cover

• Contents, Preface, Notation
  

• Part I:  Overview and background topics
  

• Ch. 1. Introduction

• Ch. 2. Overview

• Ch. 3. Theoretical Background

• Ch. 4. Periodic solids and electron bands

• Ch. 5. Uniform Electron Gas and Simple Metals
  

• Part II: Density Functional Theory
  

• Ch. 6. Density functional theory: Foundations

• Ch. 7. The Kohn-Sham Ansatz

• Ch. 8. Functionals for exchange and correlation

• Ch. 9. Solving the Kohn-Sham equations
  

• Part III: Important Preliminaries on Atoms
  

• Ch. 10. Electronic Structure of Atoms

• Ch. 11. Pseudopotentials
  

• Part IV: Determination of Electronic Structure: The Three Basic Methods
  

• Ch. 12. Plane Waves and Grids: Basics

• Ch. 13. Plane Wave methods: Full Calculations

• Ch. 14. Localized Orbitals: Tight Binding

• Ch. 15. Localized Orbitals: Full Calculations

• Ch. 16. Augmented Functions: APW, KKR, MTO

• Ch. 17. Augmented Functions: Linear Methods
  

• Part V: Predicting Properties of Matter from Electronic Structure – Recent Developments
  

• Ch. 18. Quantum Molecular Dynamics (QMD)

• Ch. 19. Response Functions: Phonons, Magnons, ...

• Ch. 20. Excitations Spectra and Optical Properties

• Ch. 21. Wannier Functions

• Ch. 22. Polarization, localization and Berry's phases

• Ch. 23. Locality and linear scaling O(N) methods

• Ch. 24. Where to find more
  

• Appendices
  

• Color Versions of Figures in Text<!--

  • Acknowledgments

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• Contact the author