CPMD方法

CPMD程序

CPMD方法

Car-Parrinello Molecular Dynamics（简称CPMD）是一种第一原理分子动力学（ab initio molecular dynamics）方法，该方法利用了赝势、平面波基矢和密度泛函理论（DFT）对原子（分子）间作用力进行计算，

In contrast to Born–Oppenheimer molecular dynamicswherein the nuclear (ions) degree of freedom are propagated using ionicforces which are calculated at each iteration by approximately solvingthe electronic problem with conventional matrix diagonalizationmethods, the Car–Parrinello method explicitly introduces the electronicdegrees of freedom as (fictitious) dynamical variables, writing anextended Lagrangian for the system which leads to a system of coupled equations of motionfor both ions and electrons. In this way an explicit electronicminimization at each time step, as done in Born-Oppenheimer MD, is notneeded: after an initial standard electronic minimization, thefictitious dynamics of the electrons keeps them on the electronic ground statecorresponding to each new ionic configuration visited along thedynamics, thus yielding accurate ionic forces. In order to maintainthis adiabaticity condition,it is necessary that the fictitious mass of the electrons is chosensmall enough to avoid a significant energy transfer from the ionic tothe electronic degrees of freedom. This small fictitious mass in turnrequires that the equations of motion are integrated using a smallertime step than the one (1–10 fs) commonly used in Born–Oppenheimermolecular dynamics.

CPMD程序

CPMD是基于平面波展开/赝势处理密度泛函理论的并行程序，用于第一性分子动力学模拟。

CPMD代码是免费代码，可以联系cpmd官网获得。

编译方法：

系统：Ubuntu 10.0，openmpi, gfortran

计算机：垃圾HP笔记本，AMD Turion64*2

解压压缩文件包，选择configure文件为，LINUX-i686-FEDORA-MPI

输入命令：./mkconfig.sh LINUX-i686-FEDORA-MPI > Makefile

make

很快编译完之后，可以找到可执行文件cpmd.x，将其复制到

/usr/local/bin目录下，就可以自由使用了。