Car-Parrinello Molecular Dynamics（簡稱CPMD）是一種第一原理分子動力學（ab initio molecular dynamics）方法，該方法利用了贗勢、平面波基矢和密度泛函理論（DFT）對原子（分子）間作用力進行計算
基本介紹
- 外文名：Car-Parrinello Molecular Dynamics
- 簡稱：CPMD
- 定義：一種第一原理分子動力學方法
- 所用理論：贗勢、平面波基矢和密度泛函理論
- 定位：免費代碼，
- 獲得途徑：聯繫cpmd官網
CPMD方法,CPMD程式,
CPMD方法
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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程式
CPMD是基於平面波展開/贗勢處理密度泛函理論的並行程式，用於第一性分子動力學模擬。
CPMD代碼是免費代碼，可以聯繫cpmd官網獲得。
編譯方法：
系統：Ubuntu 10.0，openmpi, gfortran
計算機：HP筆記本，AMD Turion64*2
解壓壓縮檔案包，選擇configure檔案為，LINUX-i686-FEDORA-MPI
輸入命令：./mkconfig.sh LINUX-i686-FEDORA-MPI > Makefile
make
很快編譯完之後，可以找到執行檔cpmd.x，將其複製到
/usr/local/bin目錄下，就可以自由使用了。
