Acoustic branch   声学支Activation energy of diffusion  扩散的激活能

Adiabatic approximation 绝热近似Affinity  亲合势

Alkali-halide crystal卤化碱晶体Anharmonic effect 非谐效应

ard－Jones potential雷纳德－琼斯势Atomic and ionic radii原子和离子半径

Atomic scattering factor原子散射因子

Base-centered monoclinic lattices底心单斜格工Base-centered orthorhombic lattice 底心正交格子

Basis基元Basis vector基矢Blende structure 闪锌矿结构Bloch function 布洛赫函数

Bloch theorem布洛赫定理Body-centered cubic体心立方

Body-centered tetragonal Bravais lattices    体心四方布喇菲格子

Boltzman equation 玻尔兹曼方程Born-Karman boundary condition玻恩-卡门边界条件

Bragg reflection 布拉格反射Bravais lattice  布喇菲格子

Brillo

version 1.0 as of august 1985
From http://bbs.mse.tsinghua.edu.cn/showthread.php?t=33300
－－－－－－－－－－－－
 
program microcanonicalmoleculardynamics
c=========================================================================
c
c molecular dynamics
c
c microcanonical  ensemble
c
c application to argon. the lennard-jones potential is truncated at
c rcoff and not smoothly continued to zero.  initial the npart particles
c are placed on an fcc lattice. the velocities are drawn from a boltzmann
c distribution with temperature tref.
c
c input parameters are as follews
c
c npart numberof particles(must be a multiple of 4)
c side side length of the cubical box in sigma units
c tref reduced temperature
c rcoff cutoff of the potential in sigma units
c h basic time step
c irep velocities scaling every irep'th time step
c istop sto p of scaling of the velocit

version 1.0 as of august 1985
From http://bbs.mse.tsinghua.edu.cn/showthread.php?t=33300
－－－－－－－－－－－－
 
program microcanonicalmoleculardynamics
c=========================================================================
c
c molecular dynamics
c
c microcanonical  ensemble
c
c application to argon. the lennard-jones potential is truncated at
c rcoff and not smoothly continued to zero.  initial the npart particles
c are placed on an fcc lattice. the velocities are drawn from a boltzmann
c distribution with temperature tref.
c
c input parameters are as follews
c
c npart numberof particles(must be a multiple of 4)
c side side length of the cubical box in sigma units
c tref reduced temperature
c rcoff cutoff of the potential in sigma units
c h basic time step
c irep velocities scaling every irep'th time step
c istop sto p of scaling of the velocit

version 1.0 as of august 1985
From http://bbs.mse.tsinghua.edu.cn/showthread.php?t=33300
－－－－－－－－－－－－
 
program microcanonicalmoleculardynamics
c=========================================================================
c
c molecular dynamics
c
c microcanonical  ensemble
c
c application to argon. the lennard-jones potential is truncated at
c rcoff and not smoothly continued to zero.  initial the npart particles
c are placed on an fcc lattice. the velocities are drawn from a boltzmann
c distribution with temperature tref.
c
c input parameters are as follews
c
c npart numberof particles(must be a multiple of 4)
c side side length of the cubical box in sigma units
c tref reduced temperature
c rcoff cutoff of the potential in sigma units
c h basic time step
c irep velocities scaling every irep'th time step
c istop sto p of scaling of the velocit

version 1.0 as of august 1985
From http://bbs.mse.tsinghua.edu.cn/showthread.php?t=33300
－－－－－－－－－－－－
 
program microcanonicalmoleculardynamics
c=========================================================================
c
c molecular dynamics
c
c microcanonical  ensemble
c
c application to argon. the lennard-jones potential is truncated at
c rcoff and not smoothly continued to zero.  initial the npart particles
c are placed on an fcc lattice. the velocities are drawn from a boltzmann
c distribution with temperature tref.
c
c input parameters are as follews
c
c npart numberof particles(must be a multiple of 4)
c side side length of the cubical box in sigma units
c tref reduced temperature
c rcoff cutoff of the potential in sigma units
c h basic time step
c irep velocities scaling every irep'th time step
c istop sto p of scaling of the velocit

关于晶体学单胞，请问我通过把查到的原子位置代入空间群的那些x,y,z并做周期平移是否就可以得到晶体学单胞中每个原子的坐标呢？这些坐标是直角坐标还是和a,b,c方向相关的空间的坐标呢？还有就是有的群在国际表上标注了多组x,y,z....其右边写的那些名字不一样，我应当代入到哪几组中呢？有的组前面还写有(0,0,0)+或者(1/2,1/2,1/2)+之类的，这些是什么意思呢？

然后是关于晶体学单胞和物理学原胞之间的转换，我想知道，有没有什么算法能够完成这两者之间的互相转换，就像Castep中所能做的那样.因为手动转换对于简单晶胞可以，但是对于有上百个原子的晶胞就很困难。

还有就是关于xmd做晶格常数优化的问题，我想问问可不可以使用对势进行优化？因为我用网站提供的formpair.xm产生对势的时候遇到了一些问题，我按说明将其公式替换为我所要使用的morse势的表达式，然后将单位改为ev，但是发现生成的势和手算的不一样，而将单位保持为erg反倒是一样的，不知道怎么回事，然后应用文档中平衡晶格常数的例子来计算平衡晶格常数，发现差的很大，不管是对的还是错的势，算出来的结果都是一个数乘以10^{-7}，不知道是不是单位的原因，我输入产生势的长度相关的单位都

密度泛函理论, Density functional theory (DFT) 是一种研究多电子体系电子结构的量子力学方法。密度泛函理论在物理和化学上都有广泛的应用，特别是用来研究分子和凝聚态的性质，是凝聚态物理和计算化学领域最常用的方法之一。

早期模型: Thomas-Fermi 模型

密度泛函理论可以上溯到由Thomas和Fermi 于1920年代提出的Thomas-Fermi模型。为计算原子的