关键词: 分子动力学, 哈密顿体系, 纳米加工, 数值积分, 辛算法

Abstract: Recently, as an efficient method of describing the microscopic phenomenon, the molecular dynamic simulation technology which derived from statistical physics attracts peop-le’s more and more attentation and successfully applied to many microscopic region such as nanotechnology. With the development of MD simulation technology, the study of simul- ation algorithm has attracted many people’s attentation. It is approved that the symplectic algorithm is a high resoluted and convergent algorithm. The advantage of sympletic algorithm is proved through the example of single pendulum. Through the simulation of nanometric manufacturing, the accuracy of symp- lectic algorithm is justified.

Key words: Hamiltonian system, Molecular dynamics, Nanomanufacturing, Numerical integration, Symplectic algorithm