y***r
发帖数: 1845 | 1 按照我的理解，ab initio molecular dynamics中的Car-Parrinello方法的基本
思想是把电子的运动和原子核的运动分离开，分别演化电子波函数和原子的位置。
系统总的Langrangin为：
. .
L_cp[ R_N, R_N, {Phi_i}, {Phi_i}
1 . 2 1 . .
= sum[ - M_I R_I ] + sum[ - mu ] - E*[{Phi_i}, R_N]
I 2 i 2
其中E为能量泛函：
E = E_ks + sum[ A_ij ( < phi_i | phi_j > - sigma_ij ) ]
ij
然后根据Euler-Langrange方程得到：
.. p E_ks p
M_I R_I(t) = - -- |
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n**e
发帖数: 1296 | 2 不可能的，有史以来PRL被引最多的5篇文章如下，前10名都没见过一个中文名字的。
其中第二名的被引数量就降低到一万了。
1. Generalized gradient approximation made simple
By: Perdew, JP; Burke, K; Ernzerhof, M
PHYSICAL REVIEW LETTERS
Volume: 77 Issue: 18 Pages: 3865-3868 Published: OCT 28 1996
Times Cited: 60,560
2. GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD
By: CEPERLEY, DM; ALDER, BJ
PHYSICAL REVIEW LETTERS
Volume: 45 Issue: 7 Pages: 566-569 Published: 1980
Times Cited: 10,090
3. INHIBITED SPONTANEOUS EMISSIO... 阅读全帖 |
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g******w
发帖数: 852 | 3 1.
Chromosome organization: new facts, new models
Miguel R. Branco , Ana Pombo
Trends in cell biology 2007; volume 17: issue 3
2.
Cell. 2012 Feb 3;148(3):458-72. Epub 2012 Jan 19.
Three-dimensional folding and functional organization principles of the
Drosophila genome.
Sexton T, Yaffe E, Kenigsberg E, Bantignies F, Leblanc B, Hoichman M,
Parrinello H, Tanay A, Cavalli G.
3.
Chromosome Res. 2006;14(5):477-95. Epub 2006 Jul 12.
Genome-wide scanning of HoxB1-associated loci in mouse ES cells using... 阅读全帖 |
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