【摘要】 Ｃａｒ、Ｐａｒｒｉｎｅｌｏ首次提出的从头计算分子动力学方法有机地结合了密度泛函理论和分子动力学技术，是目前计算机模拟实验中最先进最重要的方法之一。本文简要地阐述了从头计算分子动力学方法的原理和具体实现，以及近年来这一方法的发展和重要应用。更多还原

【Abstract】 Abstract Ab initio Molecular Dynamics, which proposed by R. Car and M. Parrinello in 1985, is one of the most important and advanced schemes in computer simulation. It combines molecular dynamics and density functional theory, and permits the application of density functional theory to much larger systems than previous feasible. We review the foundations and practical implemetation of ab initio Molecular Dynamics, discuss its development and some important applications in recent years.更多还原