Tuesday, December 29, 2015

hartree iteration ab initio 量子化学的概念和方法 第三章計算化學理論方法簡介 Planck h (普朗克常數) 來表示相空間運動的一個量子

固体物理第四章总结_图文_百度文库

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Sep 1, 2014 - ... 时,三个重要近似: (1)绝热近似(Born-Oppenheimer Approximation): ... (3)周期场近似所有离子势场和其它电子的平均势场被简化为周期性势 ...


[PDF]R

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Born-Oppenheimer Approximation. 定核近似或绝热近似,它基于以下假设: ...... 设想每个电子在各原子核及其它电子所产生的平均势场运动,. 每个电子服从一个单 ...


[PDF]第三章計算化學理論方法簡介

https://ir.nctu.edu.tw/bitstream/11536/.../850207.pdf
 Planck 提出用常數
h (普朗克常數) 來表示相空間運動的一個量子,

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by 林玉淳 - ‎2005 - ‎Related articles
分子力場可根據量子力學的Born-Oppenheimer Approximation,將原子核的 .... 其餘電子所提供的平均勢場中運動,利用迭代法(iteration method ) 給出每一個.


十八世紀末十九世紀初,量子力學開始發展。 1900 年 Planck 提出用常數
h (普朗克常數) 來表示相空間運動的一個量子, 1905 年 Einstein 發表了狹義
和廣義相對論的論文,使得現代關於時間和時間性質的想法產生突破性進展,並
給原子能的利用提供了理論基礎。直到 1926 年物理學家 Heisenberg 發表測不
準原理 (Uncertainty Principle) 及 1927 年物理學家 Schrödinger 發表薛丁格方
程式 (Schrödinger equation),奠定了量子力學的基礎。 1928 年 Heitler 與
London 完成了氫分子的量子計算後,科學家開始嘗試用量子力學的理論來解釋
化學物質的結構和化學現象。同年 Hartree 提出他的假設:將每個電子看成是在
其餘電子所提供的平均勢場中運動,利用迭代法 (iteration method ) 給出每一個
電子的運動方程


ab initio计算的理论[转]_Coffee_新浪博客

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Mar 26, 2012 - Born-oppenheimer approximation ... 看做是在其他所有电子构成的平均势场中运动的粒子,并且首先提出了迭代法的思路,哈特里根据他的假设,将 ...


[转]ab initio计算的理论- Happy的日志- 网易博客

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Jul 1, 2009 - Born-oppenheimer approximation ... 假设,他将每个电子看做是在其他所有电子构成的平均势场中运动的粒子,并且首先提出了迭代法的思路,哈特 ...


[PDF]C

staff.u...
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University of Science and Technology of China
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B-O近似在文献中也常被称为绝热近似(adiabatic approximation)。 ... 轨道近似:忽略电子之间的瞬时运动关联,每个电子视为在核与其它电子的平均势场中运. 动。


第一性原理是什么? - 第一原理- 小木虫- 学术科研第一站

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May 24, 2011 - 也就是把粒子所在的势场用一个平均势场替代,这里面包含一个单电子近似。 .... using Schrödinger's equation within a set of approximations that do not ... 正解应该是在B-O 近似、相对论近似和单电子近似下的a initio 和dft 计算统称 ...


[PDF]量子化学的概念和方法 - 中国科学院上海有机化学研究所

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Born-Oppenheimer approximation: it allows the wavefunction of a molecule ... 17. ▫ The non-relativity approximation ..... 为单电子和其他电子所形成的平均势场之.


结构化学 - 精品课程 - 牡丹江师范学院

jpk.mdjnu.cn/Course/jghx/document-14-43.aspx
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定核近似(Born-Oppenheimer approximation).. e. ˆ. H... m. 4 .... 每个电子i都在m个核和n-1 个电子的有效平均势场中运动。 :单电子波函数——分子 ...


第五章固体电子论_图文_百度文库

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这就是波恩-奥本海默( Born-Oppenheimer )近似或绝热近似。 单电子(价 .... (14) ? ? 它描写了r 处单个电子在晶格势V ( r ) 和其它所有电子的平均势场中的运动。 ..... 在局域密度近似(Local Density Approximation, LDA)下,多电子体系的? 能量
 
 

Why is the Higgs boson spin 0?


Why is the Higgs boson spin 0? Detailed equation-form answers would be great, but if possible, some explanation of the original logic behind this feature of the Higgs mechanism (e.g., "to provide particles with mass without altering their spin states") would also be appreciated.
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It doesn't have to be spin-0 AFAIK, but the simplest prediction, the "standard model Higgs" just happens to be. Are you asking for an explanation of why the SM Higgs turns out to have zero spin, or were you thinking about more general requirements that would mean any Higgs would have had to be spinless? – David Z Mar 31 '12 at 16:44
    
My intent was the latter: Were there drivers other than simplicity and Occam's razor at work back when Higgs was first postulated to be spin 0? Since no known examples of point-like spin 0 bosons exist, that seemingly trivial assumption actually steps a wee bit outside the boundaries of known physics. I wondered if that point might have driven any early exploration of more complicated Higgs options. For example, pion-like compositions of two spin 1 bosons comes to mind as the next simplest option if spin 0 is avoided. Hmm. Maybe I just need to do a good literature search on my own question?... – Terry Bollinger Mar 31 '12 at 17:44
1  
I think it came out of the calculation, but I don't remember the details - I'd have to look some things up to address that. As for Higgs models beyond the SM Higgs, someone else would have to address that. – David Z Mar 31 '12 at 17:57
    
David, thanks. The recent LHC concerns hopefully have re-activated multiple "other options?" lines of Higgs thinking, so that may make my literature scan easier. – Terry Bollinger Mar 31 '12 at 18:45


up vote11down voteaccepted
The Higgs boson is, by definition, the excitation of the field behind the Higgs mechanism. The Higgs mechanism is a spontaneous symmetry breaking. Spontaneous symmetry breaking means that the laws of physics, or the action S  , is symmetric with respect to some symmetry G  , i.e.
δ G S=0 
however, the vacuum state of the quantum field theory isn't symmetric under the generators of this symmetry,
G i |00 
If we want to satisfy these conditions at the level of classical field theory, there must exist a field ϕ  such that the vacuum expectation value
ϕ0|ϕ(x)|0 
isn't symmetric under G  ,
δ G ϕ0 
However, if the field ϕ  with the nonzero vev had a nonzero spin, the vacuum expectation value would also fail to be symmetric under the Lorentz symmetry because particular components of a vector or a tensor would be nonzero and every nonzero vector or tensor, except for functions of g μν   and ϵ λμνκ   , breaks the Lorentz symmetry.
Because one only wants to break the (global part of the) gauge symmetry but not the Lorentz symmetry, the field with the nonzero vev has to be Lorentz-invariant i.e. singlet i.e. spin-zero j=0  field, but it must transform in a nontrivial representation of the group that should be broken, e.g. SU(2)×U(1)  . The Standard Model Higgs is a doublet under this SU(2)  with some charge under the U(1)  so that the vev is still invariant under a different "diagonal" U(1)  , the electromagnetic one. The Higgs component that has a vev is electrically neutral, thus keeping the electromagnetic group unbroken, photons massless, and electromagnetism being a long-range force.
Aside from the Higgs mechanism, there exist other, less well-established proposed mechanisms how to break the electroweak symmetry and make the W-bosons and Z-bosons massive. They go under the names "technicolor", "Higgs compositeness", and so on. The de facto discovery of the 125 GeV Higgs at the LHC has more or less excluded these theories for good. The Higgs boson seems to be comparably light to W and Z-bosons and weakly coupled, close to the Standard Model predictions, and the Higgs mechanism sketched above has to be the right low-energy description (up to energies well above the electroweak scale).
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Just to highlight one simple but important argument.
If Higgs is to be responsible for giving particles mass then it has to be a scalar (spin-0) particle because a particle's mass is reference frame independent, just like the values of the field ψ  of a spin-0 particle are reference frame independent.
Compare this for instance with charged particles at rest which gain potential energy in a static electromagnetic potential field A o   (which is the same anywhere). As long as you stay in the rest frame then it looks like the particles have gained an extra mass qA o   . However, as soon as you change to another reference frame then the illusion of extra mass breaks down. The reason it breaks down is that A μ   is a spin-1 field which therefor transforms like a vector going from one reference frame to another.
Hans.
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@LubošMotl, Hans, my thanks to both of you. These are both superb explanations, very much of the type for which I was hoping. I will attempt to Accept both of you answers, Luboš first for the level of detail enabling deeper study, then Hans for his deft highlighting of a nicely critical point. If I can only do one, Hans, my intent was there even if the software was uncooperative. [And I see I really am a newbie: Stack Exchange would not let me accept either answer yet...!] – Terry Bollinger Mar 31 '12 at 22:32

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