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【讨论】第一性原理基础教材推荐
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年年岁岁花相似，岁岁年年人不同。 马上又有一批新的同学加入到我们的队伍中。 对于他们刚开始的第一个问题就是： 我看什么书才能入门？ 入门之后还有什么经典图书可以参阅？ 为了解决绝大多数新入门的同学的这一疑问请各位高手赐教。我代表他们对您的回帖表示感谢。 |
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★ ★ ★
wuli8(金币+3,VIP+0):3ks，(*^__^*) 嘻嘻…… 8-2 14:52
wuli8(金币+3,VIP+0):3ks，(*^__^*) 嘻嘻…… 8-2 14:52
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这里抛砖引玉： 固体能带理论（作者：谢希德 院士）复旦大学出版社 http://d.namipan.com/d/%e5%9b%ba ... 3543ed51101e5cf7600 量子化学——基本原理和从头计算法（上、中、下册） http://d.namipan.com/d/40b1ab01d ... 0e7f6b3f9985c8b5901 33楼wuli8推荐： 45、46楼yongyong2050 推荐： 56楼zxdai 推荐 [ Last edited by zhangyunli on 2009-8-20 at 10:42 ] |
3楼2009-08-02 14:37:05
4楼2009-08-02 14:39:52
★ ★
fegg7502(金币+2,VIP+0):thank you very much! 8-28 23:13
fegg7502(金币+2,VIP+0):thank you very much! 8-28 23:13
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Electronic Structure: Basic Theory and Practical Methods Electronic Structure: Basic Theory and Practical Methods By Richard M. Martin http://rapidshare.com/files/52174479/0521782856.zip http://d.namipan.com/d/Electroni ... 72f1e980d9872ef9400 Publisher: Cambridge University Press Number Of Pages: 648 Publication Date: 2004-04-26 Sales Rank: 409060 ISBN / ASIN: 0521782856 EAN: 9780521782852 Binding: Hardcover Manufacturer: Cambridge University Press Studio: Cambridge University Press Average Rating: 4 The study of the electronic structure of materials is at a momentous stage, with the emergence of new computational methods and theoretical approaches. This volume provides an introduction to the field and describes its conceptual framework, the capabilities of present methods, limitations, and challenges for the future. Many properties of materials can now be determined directly from the fundamental equations of quantum mechanics, bringing new insights into critical problems in physics, chemistry, and materials science. Review: A Gr8 Book on DFT Concepts I like this book and would recommend it to any beginner into density functional theory. It explains all the modern electronic structure techniques in a rather simple language. Its much more easier and quicker than going into hundreds of papers and not knowing where to start. The biggest issue with this book is a rather poor organisational structure to the book. That's why I've given it a 4/5 rating. There are some concepts that have been easily thrown in at the end, into the appendices.. and having to turn pages too frequently can be annoying. But the good work has been done & I'd ask Mr Martin to re-organise the content. This book has the potential to be a classic. Review: Excellent book As a graduate student attempting to learn density functional theory and its use in computer programmes, I have found this book to be an excellent addition to my library. Well structured and written. Review: Not impressive Although the topics the book embrasses are current and essential for practising chemists, physisists and materials scientists the pedagogic care with which it explains some of the topics is poor. The author makes the assumption that the reader is familiarized with the heavy mathematical formalism and notation which is commonplace in specialized physics articles but fails to remember that graduate students that don't have a physics background, and come from other schools of thought such as chemistry, biochemistry or materials science, might be target readers. For instance the book's introduction to Hartree-Fock theory must be the most complicated I've ever seen with constant recourse to Dirac's delta function (without even revealing its presence, stating simply that it should be there). The link between DFT and statistical thermodynamics although interesting is not essential for the heart of the discussion. Some classic program applications like Siesta are presented but you get the feeling that it's just for show off. All in all if you're a physicist with some years of experience in the field of planewave computation you might find the book interesting. Otherwise if you're a beginner like me forget it! The book by Efthimios Kaxiras (Atomic and Electronic Structure of Solids) is more revealing and pedagogic and supplies every detail in the mathematical formalism. Some physicists with a more chemical sensitivity such as Harrison, chemists such as Roald Hoffmann, Jeremy Burdett or Michael Springborg or materials scientists like Adrian Sutton or David Pettifor are better suited for the novice. Review: Outstanding This book was recommended to me to help me in my research, and has turned out to be one of the best recommendations I have ever received. This is a great book; by far the best I have come across on the topic of computing the properties of condensed phase materials by quantum mechanical simulations. Here are the reasons why. 1. The chapters are well laid out and one chapter flows neatly to the next. 2. The math is kept to a minimum; the author makes a point of communicating important principles and ideas in concise sentences without resorting to derivations. This is ideal for engineers like me; who by training do not know that much math as compared to physicists who specialize in the solid state. 3. Important ideas are clarified up front. Many texts will lead the reader through long and windy paths of proofs and logic before arriving at the conclusion; thereby losing their reader in the process. Not here; important points are stated clearly at the beginning and at the end of each section. 4. Compare, contrast, and context. There are many ideas, models, approximations, and theorems that have been developed in the past century related to electronic structure. Many of these are closely related to each other in their inspiration, derivation, practice, and/or applications. This book makes the connections between the different concepts. For a non-expert reading through the electronic structure literature, terms like APW, OPW, PAW, LAPW, LMTO, etc... can be quite confusing if not placed within an overriding context. This book provides that context. 5. Good use of appendices. Electronic structure is a lot like politics; most practicioners in either field did not receive formal educations in the subject, but instead got into it under the apprenticeship of other people. This is reflected by a lot of literature by those who succeeded in the field; most of it good in showing of the authors' achievements, but generally useless in preparing the next generation of practicioners. For electronic structure, this is manifested by the many books that require prior knowledge of quantum, thermo, crystallography, mat sci, etc.. In effect, these books were written by experts to be read by other experts. Not this book. Basic ideas are kept in the text; and specific proofs and derivations are kept in the appendices. The result is a text that is much easier to read than most others. 6. The book is concept driven; not application driven. Most texts in materials simulations are actually a compilation of chapters written independently by multiple authors. Each chapter might be given a general title; but the text will be bias towards the research of its authors. For example, a chapter on surface calculations might focus entirely on adsorption, or relaxation/reconstruction, or optical properties; but surely not touching all these subjects. This book does not do this; each chapter is driven by basic concepts, and one concept leads to the next. In all, this is a great textbook and a handy reference book. I highly recommend it http://rapidshare.com/files/52174479/0521782856.zip [ Last edited by wuli8 on 2009-12-7 at 22:31 ] |
5楼2009-08-02 14:40:31
★ ★ ★ ★
wuli8(金币+4,VIP+0):3ks，(*^__^*) 嘻嘻…… 8-2 14:52
wuli8(金币+4,VIP+0):3ks，(*^__^*) 嘻嘻…… 8-2 14:52
6楼2009-08-02 14:42:29
★ ★ ★ ★
wuli8(金币+4,VIP+0):3ks，(*^__^*) 嘻嘻…… 8-2 14:52
wuli8(金币+4,VIP+0):3ks，(*^__^*) 嘻嘻…… 8-2 14:52
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固体的电子结构 http://www.namipan.com/d/%e5%9b% ... 4253b52ce34d8472900 作者： [英]B.R.Coles A.D.Caplin 第一章 原子的电子结构 第二章 原子间的键合 第三章 金属中的电子：自由电子气 第四章 金属中的电子：与晶格的相互作用 第五章 金属，绝缘体和半导体 第六章 几个专题 |
7楼2009-08-02 14:43:23
★ ★ ★
wuli8(金币+3,VIP+0):3ks，(*^__^*) 嘻嘻…… 8-2 14:52
wuli8(金币+3,VIP+0):3ks，(*^__^*) 嘻嘻…… 8-2 14:52
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第一性原理基本概念（word版本） http://d.namipan.com/d/%e7%ac%ac ... 1cc2c532df5007c0b00 Fermi energy(费米能级) Free electron gas（自由电子气） Fermi Surface: （费米面） Brillouin zone（布里渊区域） Critical points（关键点） Bloch wave（） Density of state（态密度0） Density of States and Distribution Functions Local density of states（局域态密度） Band gap（带隙） Direct bandgap（直接带隙） Indirect bandgap（间接带隙） Electronic band structure（电子能带结构） Tight-binding model（紧束缚模型） Ab initio Density-functional theory |
8楼2009-08-02 14:44:14
★ ★ ★ ★ ★
wuli8(金币+5,VIP+0):3ks，(*^__^*) 嘻嘻…… 8-2 14:53
wuli8(金币+5,VIP+0):3ks，(*^__^*) 嘻嘻…… 8-2 14:53
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固体物理（阎守胜） 北京大学出版社 http://www.namipan.com/d/d888504 ... 08da1026f46d35a9c00 阎守胜版固体物理习题解答 http://d.namipan.com/d/90d75e555 ... ade44b2d7901ccb0300 |
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书名：The solid state physics (problem and solutions) 出版社：JOHN Wiley http://www.namipan.com/d/solid_s ... 8b7f397b9b68d04bc00 |
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★★★★★ 五星级,优秀推荐
★ ★ ★
wuli8(金币+3,VIP+0):3ks 8-6 14:39
wuli8(金币+3,VIP+0):3ks 8-6 14:39
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固体物理基础（蔡伯壎著） 出版社：高等教育出版社 下载地址：http://d.namipan.com/d/%e5%9b%ba ... 4ec6b4e13a7805d9d00 |
45楼2009-08-04 09:18:20
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资源名称：量子化学理论基础 作者：陈念陔等。 出版社：哈尔滨工业大学出版社 http://d.namipan.com/d/54b0f19a8 ... ce5a43b0292fc8b6400 |
46楼2009-08-04 09:20:21
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up!
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2009-08-03 13:48
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