| 查看: 3681 | 回复: 24 | ||
| 【奖励】 本帖被评价21次，作者lxrui增加金币 19.8 个 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[资源]
【分享】General Introduction to Theory and Methods
|
||
|
有关第一性原理的书 Electronic Structure Calculations for Solids and Molecules Theory and Computational Methods Jorge Kohanoff The Queen's University of Belfast Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field. • Unique approach addresses physicists and chemists: covers quantum chemical methods (not common in books for physicists) and a chapter on DFT (usually treated briefly in books for chemists) • Comprehensive parallel treatment of Kohn-Sham and Hartree-Fock theories • In-depth coverage of different approaches to exchange and correlation in DFT • Based on author’s many years’ experience of teaching this material to graduate students Contents Preface; List of symbols; List of acronyms; Part I. Theory: 1. The problem of the structure of matter; 2. The electronic problem; 3. Quantum many-body theory: chemical approaches; 4. Density function theory; 5. Exchange and correlation in DFT: approximation and their performance; Part II. Computational Methods: 6. Solving the electronic problem in practice; 7. Atomic pseudopotentials; 8. Basis sets; 9. Electronic structure methods; 10. Simplified approaches to the electronic problem; 11. Diagonalization and electronic self-consistency; 12. First-principles molecular dynamics (Car-Parrinello); Index. http://d.namipan.com/d/01b862ffa6a6282411af372e12e7c2579014e8cc61b8f100 |
回复此楼» 猜你喜欢
澳大利亚 Murdoch University 全奖博士招生（3个名额）地质化工冶金领域
已经有76人回复
-
欢迎发来filecode的Mz6后的代码验证其规律
已经有32人回复
-
FileCode能看出啥？
已经有30人回复
-
我的国基提前知道中了，可是同事的操作让我实在接受不了，怎么会有这样的人
已经有15人回复
-
关于Filecode分析方法
已经有12人回复
-
咱们一起用铁证分析2026国家社科基金中标与否
已经有11人回复
-
小木虫上这么多卖论文的，真有人买论文么？感觉没必要啊
已经有10人回复
-
阿姨
已经有4人回复
-
一作与独作在应聘高校教师时区别大吗
已经有4人回复
-
静等基金结果
已经有21人回复
» 本主题相关价值贴推荐，对您同样有帮助:
25楼2017-01-23 09:51:27
6楼2010-05-21 14:04:47
thank you very much! 7楼2010-05-21 17:33:29
9楼2010-05-21 21:27:53
