| 查看: 3691 | 回复: 24 | ||
| 【奖励】 本帖被评价21次，作者lxrui增加金币 19.8 个 | ||
[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
欢迎发来filecode的Mz6后的代码验证其规律
已经有46人回复
-
各位道友，我要去昆明玩几天，回来见。
已经有4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16人回复
-
奇怪，两个人的filecode固定段从头到尾一模一样
已经有11人回复
-
哪位老哥知道今年的国自然具体哪一天放榜？
已经有4人回复
-
有时候，自然基金真的不能太认真 （我的申报经验）
已经有8人回复
-
应该是93bebmhtak前后十一个字符比较关键
已经有37人回复
-
好奇怪的filecode
已经有7人回复
-
filecode
已经有9人回复
-
请教兼职经验
已经有3人回复
» 本主题相关价值贴推荐，对您同样有帮助:
5楼2010-05-21 13:45:45
6楼2010-05-21 14:04:47
7楼2010-05-21 17:33:29
9楼2010-05-21 21:27:53
10楼2010-05-21 21:42:31
12楼2010-05-22 10:30:34
13楼2010-05-22 18:25:24
15楼2010-05-23 07:16:31
★★★★★ 五星级,优秀推荐
| would you please send me a copy, thank you very much, and my email address is vera_gao1987@hotmail.com |
16楼2010-06-23 21:04:58
17楼2010-06-23 21:26:04
19楼2010-06-24 08:57:20
20楼2010-06-24 19:54:38
23楼2010-06-24 23:36:49
24楼2015-04-24 18:03:12
25楼2017-01-23 09:51:27
简单回复
yfwanhy2楼
2010-05-21 11:56
回复
liu-jw093楼
2010-05-21 12:51
回复
谢谢分享
2010-05-21 12:59
回复
2010-05-21 20:39
回复
slh9911楼
2010-05-22 08:23
回复
MJF62814楼
2010-05-22 21:27
回复
cenwanglai18楼
2010-06-23 22:23
回复
hedaors21楼
2010-06-24 20:31
回复
xx200822楼
2010-06-24 20:34
回复
