Temporal coarse-graining method to simulate the movement of atoms

Journal Article · Tue Oct 15 00:00:00 EDT 2013 · Journal of Computational Physics

DOI:https://doi.org/10.1016/J.JCP.2013.05.049· OSTI ID:22230810

Ichinomiya, Takashi

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.

• OSTI ID: 22230810
• Journal Information: Journal of Computational Physics, Vol. 251; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALGORITHMS
ATOMS
DIFFERENTIAL EQUATIONS
LANGEVIN EQUATION
MOLECULAR DYNAMICS METHOD
RENORMALIZATION
STOCHASTIC PROCESSES