An introductory overview of action-derived molecular dynamics for multiple time-scale simulations
An introductory overview of action-derived molecular dynamics for multiple time-scale simulations
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DOI：
10.1016/j.cma.2003.12.043
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发表时间：
2004-01-01
影响因子：
7.2
通讯作者：
Jun, S
中科院分区：
文献类型：
--
作者：
Lee, IH;Kim, SY;Jun, S
在这篇介绍性论文中，我们简要回顾了最近为表面扩散过程和复杂分子形成等偶发系统的原子模拟而开发的动作衍生分子动力学（ADMD）。该方法专门设计用于在先验给出最终原子构型时找到动态轨迹。 ADMD的理论基础是最少作用原则。根据公式，连接初始和最终原子构型的最可能的动力学轨迹是通过最小化适当的目标函数来确定的，该目标函数是通过施加总能量守恒所需的动态条件而从经典行为导出的。因此，它使我们能够找到系统的实际动态路径。与轻推松紧带法等其他类似方法相比，这是一个显着特征。在本文中，我们介绍了最近使用 ADMD 的仿真结果，并介绍了其理论背景和增强算法。 (C) 2004 Elsevier B.V. 保留所有权利。
In this introductory paper, we briefly review the action-derived molecular dynamics (ADMD) that has recently been developed for the atomistic simulation of infrequent-event systems such as surface diffusion process and complex molecular formation. The method is specifically designed to find a dynamical trajectory when the final atomic configuration is given as a priori. ADMD has its theoretical foundation in the least action principles. According to the formulation, the most probable dynamical trajectory connecting the initial and final atomic configurations, is determined through minimizing an appropriate object function that is derived from the classical action by imposing dynamical conditions as required as the conservations of total energy. It thus enables us to find the actual dynamical path of the systems. which is a distinguishing feature compared with other similar methods such as the nudged elastic band method. In this paper, we present our recent simulation results using ADMD, as well as an introduction to its theoretical background and enhanced algorithms. (C) 2004 Elsevier B.V. All rights reserved.