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yzcluster金蟲 (著名寫手)
小木蟲掃盲人
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[交流]
【討論】大家覺(jué)得有沒(méi)有必要專門開帖子討論一些基本的理論問(wèn)題 已有11人參與
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最近版上有很多蟲子發(fā)了不少帖子，這些帖子的基本特點(diǎn)都是討論的一些很基本的理論問(wèn)題。我本以為這些基本的東西應(yīng)該是眾所周知，甚至應(yīng)該是耳熟能詳?shù)�。不過(guò)從回帖來(lái)看，不客氣的說(shuō)，很多理論的東西有些蟲友有很多明顯的認(rèn)識(shí)誤區(qū)，甚至是錯(cuò)誤。 版上的蟲友問(wèn)題大體分兩類，一類是軟件的操作（比如軟件的安裝，輸入文件的準(zhǔn)備等）或是結(jié)果數(shù)據(jù)的導(dǎo)出等技術(shù)層次上的問(wèn)題。另一類就是一些基本理論方面的問(wèn)題，包括一些基本概念，對(duì)結(jié)果的一些理論解釋，和對(duì)微觀圖像的理解。按照我的看法（雖然未必正確），第一類問(wèn)題雖然很實(shí)際，但是，從總體上來(lái)說(shuō)，是一個(gè)技術(shù)活，哪怕對(duì)第一原理的東西一竅不通的人，也能用現(xiàn)成的軟件算一些數(shù)據(jù)。但是，第二個(gè)問(wèn)題就不是那么簡(jiǎn)單了，而且，對(duì)于基本理論的認(rèn)識(shí)深度，對(duì)于微觀世界的理解程度，甚至可以直接決定文章質(zhì)量，決定你在文章中會(huì)不會(huì)說(shuō)錯(cuò)話，說(shuō)的話會(huì)不會(huì)有硬傷等等。 所以，我想征求大家的意見(jiàn)，看有沒(méi)有必要專門開一個(gè)帖子討論一些基本的東西。其實(shí)，按照我的經(jīng)驗(yàn)，越是基本的東西越不容易，但討論起來(lái)越有意思，而且討論起來(lái)收獲就越大。不僅要知其然，還要知其所以然。這樣才能有本質(zhì)的提高。否則只會(huì)是一個(gè)熟練的技術(shù)工。 具體的實(shí)施措施，比如說(shuō)受到guifan蟲友的啟發(fā)，具體的討論按照Martin的  ）。我想，如果通過(guò)討論（和自學(xué)）能督促大家把這本最經(jīng)典的第一原理資料掌握的話，那么你的理論層次肯定會(huì)有質(zhì)的提高。而且，可以順便解決蟲友所面臨的跟基本理論相關(guān)的實(shí)際科研問(wèn)題。發(fā)這個(gè)帖子是征求一下大家的意見(jiàn)，如果贊成的人多，我們就考慮實(shí)際進(jìn)行的方案，看看如何才能系統(tǒng)的學(xué)習(xí)這部經(jīng)典，并積極的跟自己的科研領(lǐng)域相結(jié)合，達(dá)到一定程度上的融會(huì)貫通。如果回應(yīng)的人不多，那么就算了。大家可以考慮一下。當(dāng)然，也歡迎您的意見(jiàn)。  ——————————我是華麗的分割線————————————————— 既然這么多人支持，那么我們第一次討論就從下周五進(jìn)行。主要是MARTING書的第一章跟第二章的前3節(jié)。希望到時(shí)候能討論起來(lái)。以后根據(jù)內(nèi)容多少再調(diào)整。無(wú)論您是第一原理的初學(xué)者，還是高手，我想系統(tǒng)的學(xué)習(xí)一遍大牛最新的經(jīng)典著作是很有必要的。 [ Last edited by yzcluster on 2009-12-10 at 22:31 ] |
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8樓2009-12-08 07:19:54
2樓2009-12-07 22:29:53
wuli8
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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樓2009-12-07 22:31:14
acridine
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同意yzcluster同學(xué)的說(shuō)法，我甚至覺(jué)得可以針對(duì)這本書的每一章開一個(gè)主題作為專題討論，避免同一個(gè)貼子中內(nèi)容過(guò)多討論起來(lái)麻煩，而且這樣大家再遇到基本理論的問(wèn)題時(shí)可以直接選擇某個(gè)主題進(jìn)行閱讀。 同時(shí)希望有經(jīng)驗(yàn)的同學(xué)來(lái)指導(dǎo)大家學(xué)習(xí)，最好能把每一章主要概念和物理思想給抽象出來(lái)，便于大家討論。其中對(duì)物理知識(shí)比較多的章節(jié)強(qiáng)烈推薦yzcluster同學(xué)帶領(lǐng)大家學(xué)習(xí)！ PS: yzcluster同學(xué)不厚道啊，說(shuō)了一句“這本書有電子版”就“一笑”，隱去了 感謝wuli8同學(xué)提供下載支持 |
4樓2009-12-07 23:02:34
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