差分分子动力学与系综算法  

DIFFERENCE MOLECULER DYNAMICS AND ENSEMBLE ALGORITHMS

作　　者：孔令华 淳于书泰 沈华忠 赵鹏骥 江文勉 陈涵德 

机构地区：[1]西南核物理与化学研究所,成都,610003,525-84

出　　处：《原子与分子物理学报》1993年第3期2872-2879,共8页Journal of Atomic and Molecular Physics

摘　　要：本文系统地介绍了大自由度系统计算机模拟的差分分子动力学方法(MD)。同时给出了它在各种系综条件下的表述及算法。做为这种方法最重要的问题,最后对各种误差做了尽可能详细的讨论。Systematically, this paper presents the computer simulation of the difference method of molecular dynamics corresponding to systems, which consist of large number of freedoms and gives the concrete representations and their algorithms of the method under the conditions of various statistical ensembles simutaneously. Finally, as an most important problem of this method, various errors will be discussed in detail.

关 键 词：差分 分子动力学 误差 系综平均 

分 类 号：O414.2[理学—理论物理]