| 查看: 3149 | 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
求助:我三月中下旬出站，青基依托单位怎么办？
已经有8人回复
-
Cas 72-43-5需要30g，定制合成，能接单的留言
已经有8人回复
-
北京211副教授，35岁，想重新出发，去国外做博后，怎么样？
已经有8人回复
-
磺酰氟产物，毕不了业了！
已经有5人回复
-
论文终于录用啦！满足毕业条件了
已经有25人回复
-
2026年机械制造与材料应用国际会议 （ICMMMA 2026）
已经有3人回复
-
自荐读博
已经有3人回复
-
不自信的我
已经有5人回复
-
投稿Elsevier的杂志（返修），总是在选择OA和subscription界面被踢皮球
已经有8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
