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【讨论】大家觉得有没有必要专门开帖子讨论一些基本的理论问题已有11人参与
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最近版上有很多虫子发了不少帖子，这些帖子的基本特点都是讨论的一些很基本的理论问题。我本以为这些基本的东西应该是众所周知，甚至应该是耳熟能详的。不过从回帖来看，不客气的说，很多理论的东西有些虫友有很多明显的认识误区，甚至是错误。 版上的虫友问题大体分两类，一类是软件的操作（比如软件的安装，输入文件的准备等）或是结果数据的导出等技术层次上的问题。另一类就是一些基本理论方面的问题，包括一些基本概念，对结果的一些理论解释，和对微观图像的理解。按照我的看法（虽然未必正确），第一类问题虽然很实际，但是，从总体上来说，是一个技术活，哪怕对第一原理的东西一窍不通的人，也能用现成的软件算一些数据。但是，第二个问题就不是那么简单了，而且，对于基本理论的认识深度，对于微观世界的理解程度，甚至可以直接决定文章质量，决定你在文章中会不会说错话，说的话会不会有硬伤等等。 所以，我想征求大家的意见，看有没有必要专门开一个帖子讨论一些基本的东西。其实，按照我的经验，越是基本的东西越不容易，但讨论起来越有意思，而且讨论起来收获就越大。不仅要知其然，还要知其所以然。这样才能有本质的提高。否则只会是一个熟练的技术工。 具体的实施措施，比如说受到guifan虫友的启发，具体的讨论按照Martin的  ）。我想，如果通过讨论（和自学）能督促大家把这本最经典的第一原理资料掌握的话，那么你的理论层次肯定会有质的提高。而且，可以顺便解决虫友所面临的跟基本理论相关的实际科研问题。发这个帖子是征求一下大家的意见，如果赞成的人多，我们就考虑实际进行的方案，看看如何才能系统的学习这部经典，并积极的跟自己的科研领域相结合，达到一定程度上的融会贯通。如果回应的人不多，那么就算了。大家可以考虑一下。当然，也欢迎您的意见。  ——————————我是华丽的分割线————————————————— 既然这么多人支持，那么我们第一次讨论就从下周五进行。主要是MARTING书的第一章跟第二章的前3节。希望到时候能讨论起来。以后根据内容多少再调整。无论您是第一原理的初学者，还是高手，我想系统的学习一遍大牛最新的经典著作是很有必要的。 [ Last edited by yzcluster on 2009-12-10 at 22:31 ] |
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375642546
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21楼2009-12-10 21:28:06
2楼2009-12-07 22:29:53
wuli8
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小木虫(金币+0.5):给个红包，谢谢回帖交流
aylayl08(金币+5,VIP+0):感谢区长兄提供电子版 12-8 10:06
小木虫(金币+0.5):给个红包，谢谢回帖交流
aylayl08(金币+5,VIP+0):感谢区长兄提供电子版 12-8 10:06
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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 |
3楼2009-12-07 22:31:14
acridine
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小木虫(金币+0.5):给个红包，谢谢回帖交流
aylayl08(金币+3,VIP+0):感谢acridine的建议，欢迎你常来指点 12-8 10:46
小木虫(金币+0.5):给个红包，谢谢回帖交流
aylayl08(金币+3,VIP+0):感谢acridine的建议，欢迎你常来指点 12-8 10:46
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同意yzcluster同学的说法，我甚至觉得可以针对这本书的每一章开一个主题作为专题讨论，避免同一个贴子中内容过多讨论起来麻烦，而且这样大家再遇到基本理论的问题时可以直接选择某个主题进行阅读。 同时希望有经验的同学来指导大家学习，最好能把每一章主要概念和物理思想给抽象出来，便于大家讨论。其中对物理知识比较多的章节强烈推荐yzcluster同学带领大家学习！ PS: yzcluster同学不厚道啊，说了一句“这本书有电子版”就“一笑”，隐去了 感谢wuli8同学提供下载支持 |
4楼2009-12-07 23:02:34