Stochastic-Dierence-Equation Method for Long Time-scaleMolecular Dynamics Simulations

スポンサーリンク

概要

• 論文の詳細を見る

• We present a Stochastic-Difference-Equation (SDE) approach to long time-scale molecular dynamics (MD) simulations, which are required for nanosecond-scale phenomena. In this method, the MD trajectory in a fixed time period is obtained as a stationary solution of an action functionalbased on an error accumulation of the equation of motion along the path, thus reducing the problem to a boundary-value problem, instead of an initial-value problem in the ordinary MD method. We apply the method to formation processes of Cu thin film via nanocluster deposition onto a substrate.The applicability of the SDE algorithm to the problem and the effects of the choice of SDE parameters on the optimization processes of configuration pathway are examined.

• Faculty of Engineering, Okayama Universityの論文

著者

• Tsuruta Kenji

  Okayama Univ. Okayama Jpn

関連論文

• Numerical Simulation of Acoustic Waves in a Two-Dimensional Phononic Crystal: Negative Refraction
• Information Transfer and Entanglement Creation by Spin Chains: Effects of Noise and Asymmetry
• Vibrational Properties of Si Crystal with Vacancy : A Tight-Binding Study
• Stochastic-Dierence-Equation Method for Long Time-scaleMolecular Dynamics Simulations
• Melting of Spherical Yukawa Clusters Analyzed by Monte CarloSimulation

スポンサーリンク