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量子化学网 | quantumchemistry.net Reviews

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量子化学网 | quantumchemistry.net Reviews

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量化网的发展历程 | 量子化学网

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量化基础理论 | 量子化学网

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Lochmeters: 2006-07-02

http://lochmeter.blogspot.com/2006_07_02_archive.html

Wednesday, July 05, 2006. PhysRev.Lett 82 3296. Thermal Contraction and Disordering of the Al(110) Surface. 利用Ensemble-DFT, 以及cold smearing方法 (a technical improvement for the Brillouin zone integrations,具体方法描述见下篇论文). Applying this scheme to the case of Al(110), we provide the first theoretical confirmation of a negative thermal expansion for this surface, and excellent agreement with the experiments for the temperature-dependent multilayer relaxations. PhysRev.Lett 79 1337. PhysRev.B 51 6773. 最保险的方法是, 在计...

lochmeter.blogspot.com

Lochmeters: 2006-08-13

http://lochmeter.blogspot.com/2006_08_13_archive.html

Tuesday, August 15, 2006. 刚听说有live writer, 挺兴奋的. 刚才尝试安装, 但是失败了. 因为需要.NET支持! 其实对于用户来说, 安装是一件轻松快活的事情, live writer却是让用户自找麻烦. 并不是每一个用户都有.NET framework, 或者了解.NET. 这点 Zoundry就挺不错的, 简简单单地安装, 而且支持的blog系统恐怕不会比live writer少吧,虽然发布不了 live space(还不能确定是我的问题,还是Zoundry的问题). 所以呢, 还是把live writer 放弃了, 继续用Zoundry吧. Posted by lochmeters @ 4:42 AM. Links to this post. 刚好前一天我装好了Zoundry, 虽然Zoundry挺简洁易用的, 也号称支持live space,但是我尝试了半天没有发现我可以成功发布live space,所以现在我正在由于我要不要安装live writer.毕竟微软的东西, 好像都挺大的. Posted by lochmeters @ 4:29 AM.

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Lochmeters: 2006-09-10

http://lochmeter.blogspot.com/2006_09_10_archive.html

Saturday, September 16, 2006. Basic Notions of Condensed Matter Physics的简单书评. 在Yamada K 所著Electron Correlation in metals一书中,对P.W. Anderson的名著 Basic notions of condensed matter physics做了几个简短的评论, 很有Anderson的味道. Posted by lochmeters @ 11:26 PM. Links to this post. 蓝海平, 北京大学博士在读, 主要从事量子化学计算, 对材料的电子结构等性质有相当的兴趣. View my complete profile. Pandora的混音. NEGF Vs Master Equation. 19981;为别的, 就为这些话! 37327;子点, 真是太困难了. Texlive 2005的中文配置. Basic Notions of Condensed Matter Physics的简单书评.

lochmeter.blogspot.com

Lochmeters: 2006-09-17

http://lochmeter.blogspot.com/2006_09_17_archive.html

Friday, September 22, 2006. 有些话, 不管怎么说, 是很有道理的. 就像当初chern说的一样, 只有在本土培养人, 才有希望. 但是, 在国内, 人力资源是廉价的, 如何可能重视人力资源呢? But Yau and other critics insist that the popularity of these programs does not justify the expense. Rather than lavish money on part-time academics, they argue, Chinese institutions should raise stipends of. Students and young researchers from their present paltry levels of $30 to $160 a. Month The Chinese government does not pay enough attention to young people, Yau. Links to this post. 很顺利地就搞...

lochmeter.blogspot.com

Lochmeters: 2006-06-04

http://lochmeter.blogspot.com/2006_06_04_archive.html

Friday, June 09, 2006. 这样挺好的, 只要自己有了空间,可以随时把blog发布到自己的空间. Posted by lochmeters @ 9:16 AM. Links to this post. Posted by lochmeters @ 9:11 AM. Links to this post. 蓝海平, 北京大学博士在读, 主要从事量子化学计算, 对材料的电子结构等性质有相当的兴趣. View my complete profile. Pandora的混音. NEGF Vs Master Equation. 19981;为别的, 就为这些话! 37327;子点, 真是太困难了. Texlive 2005的中文配置. Basic Notions of Condensed Matter Physics的简单书评. ZGEMM的手册页. 19968;个函数调用的手记. Lapack的命名规则.

lochmeter.blogspot.com

Lochmeters: 2006-10-08

http://lochmeter.blogspot.com/2006_10_08_archive.html

Saturday, October 14, 2006. 确实是一个伟大的音乐盒子. 它可以通过用户提供的搜索, 给出风格类似的音乐或者歌手, 也即其网页里宣称的"音乐基因". 同时它还提供"喜欢","讨厌"来选择收听的歌曲是否重复播放. 但是这样的选择会导致某一风格歌曲始终只有那么几首, 即使如何欣赏的歌曲也会在一遍又一遍的播放中产生腻烦. Pandora先前只能通过选择来设定一种风格歌曲的播放,也就所谓的"station", 所以久而久之,我们需要手动地选择或者重新搜索新歌来调换口味. 现在Pandora新提供了QuickMix的功能, 也就是可以在几个stations之间选择播放歌曲, 一定程度上扩展了大家的选择. Posted by lochmeters @ 11:21 AM. Links to this post. Sunday, October 08, 2006. NEGF Vs Master Equation. 最近在读主方程master equation 相关的文献. 以前不太了解处理开放体系的数学工具还包括. Posted by lochmeters @ 1:04 PM.

lochmeter.blogspot.com

Lochmeters: 2006-06-25

http://lochmeter.blogspot.com/2006_06_25_archive.html

Friday, June 30, 2006. 在siesta中, 其中控制计算收敛的参数有OccupationFunction, ElectronicTemperature, DM.MixingWeights, DM.NumberPulay, DM.NumberKick, DM.KickMixingWeight 等. 其中OccupationFunction有两种占据函数可选择, FD/MP 即Fermi-Dirac 分布和 Methfessel-Paxton分布. 对于金属体系来说,MP占据函数可以更精确地对Fermi面取点, 可以达到加速收敛的目的. 对于MP占据函数, 还有关键词OccupationMPOrder来控制MP占据函数的阶数.在手册上提到, 高阶的展开可以得到好的基态收敛结果. 因此在金属体系相关的计算中, 一般来说选择MP占据函数来达到加速收敛的目的. 同时升高ElectronicTemperature也可以有助于加快体系计算的收敛速度, 但是需要了解一下, 升高温度对体系计算结果的影响. Posted by lochmeters @ 10:41 AM. Reports on Pro...

lochmeter.blogspot.com

Lochmeters: 2006-06-18

http://lochmeter.blogspot.com/2006_06_18_archive.html

Friday, June 23, 2006. 赝势的好坏是后验的. 虽然可以通过ATOM提供的一些程序来做检验, 但是其优劣仍然需要通过对一些已知体系进行计算来检验. 今天对Pd金属的赝势进行了初步的检验计算, 基本的收获是cutoff的选择, k-points的选择, 占据函数的选择等的熟悉. 在我一系列的计算中选取的cutoff能量是200 Ryd, 后来查阅一些文献发现150 Ryd 的截断就足够的, 而300 Ryd的能量是算非常精细的计算了. k点的选取也非常重要的, 今天最开始疏忽没有设置k格点,导致一系列计算都仅包含gamma点, 因此可以从计算的进程看到收敛非常振荡,总能出现正值. 对于金属, 占据函数的选取也有考虑的,由于金属的Fermi面比较复杂, 因此对Fermi的精确取点需要比较好的占据函数. 在siesta中有fermi-dirac和MP两种占据函数, 高阶情形的MP占据函数对金属情形有好的处理. 实际上在Fermi 面如何取点有多种处理, 特别是对金属情形. 需要读一些相关文献进行,补充这方面的知识. 未必, 另外的计算显示晶格变长, 不知道是什么问题). Set zlabe...

lochmeter.blogspot.com

Lochmeters: 2006-08-06

http://lochmeter.blogspot.com/2006_08_06_archive.html

Saturday, August 12, 2006. 界面简洁清新,而且可以提供的多个blog 系统发布. 这么好的本地发布系统, 确实值得赞! Posted by lochmeters @ 9:17 AM. Links to this post. 蓝海平, 北京大学博士在读, 主要从事量子化学计算, 对材料的电子结构等性质有相当的兴趣. View my complete profile. Pandora的混音. NEGF Vs Master Equation. 19981;为别的, 就为这些话! 37327;子点, 真是太困难了. Texlive 2005的中文配置. Basic Notions of Condensed Matter Physics的简单书评. 32654;国物理学会宣布开放获取物理评论系列杂志. ZGEMM的手册页. 19968;个函数调用的手记. Lapack的命名规则.

lochmeter.blogspot.com

Lochmeters: 2006-06-11

http://lochmeter.blogspot.com/2006_06_11_archive.html

Thursday, June 15, 2006. 折腾一晚上, 而且还看了html代码, 才把blogger的发布模板改成现在的样子. 其实以前也学过一些html语言,当时也是图新鲜,学了些皮毛, 也不怎么用这种scripts来做事情, 到现在自然就淡忘了. 话说过来,很多新鲜的事情, 开始都会让你激动, 而实际中的操作却是繁复与沉闷的. 这些年虽然没怎么做过事情, 可是这种教训却是应当记住的,因为很多时候这是所谓个人执行力的体现, 年龄大了, 很多时候应当知道自己的如何去面对新事物, 如何去学习新知识. Posted by lochmeters @ 2:55 PM. Links to this post. 蓝海平, 北京大学博士在读, 主要从事量子化学计算, 对材料的电子结构等性质有相当的兴趣. View my complete profile. Pandora的混音. NEGF Vs Master Equation. 19981;为别的, 就为这些话! 37327;子点, 真是太困难了. Texlive 2005的中文配置. ZGEMM的手册页.

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