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Title: Temporal coarse-graining method to simulate the movement of atoms

We propose a novel method to simulate the movement of atoms at finite temperature. The main idea of our method is to derive “renormalized,” or coarse-grained in time, dynamics from the Euler–Maruyama scheme, which is the standard method for solving the stochastic differential equations numerically. Based on this renormalization, we propose a new algorithm for solving overdamped Langevin equations. We test our renormalization scheme on two models and demonstrate that the results obtained by this method are consistent with those obtained by the standard method. Our algorithm performs better than the standard scheme, especially at low temperatures and with multiple processors.
Authors:
Publication Date:
OSTI Identifier:
22230810
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 251; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; ATOMS; DIFFERENTIAL EQUATIONS; LANGEVIN EQUATION; MOLECULAR DYNAMICS METHOD; RENORMALIZATION; STOCHASTIC PROCESSES