Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2007-09-03
J. Chem. Phys. 127, 124109 (2007)
Physics
Condensed Matter
Statistical Mechanics
to be published in J.Chem.Phys
Scientific paper
10.1063/1.2764481
This paper focuses on the temporal discretization of the Langevin dynamics, and on different resulting numerical integration schemes. Using a method based on the exponentiation of time dependent operators, we carefully derive a numerical scheme for the Langevin dynamics, that we found equivalent to the proposal of Ermak, and not simply to the stochastic version of the velocity-Verlet algorithm. However, we checked on numerical simulations that both algorithms give similar results, and share the same ``weak order two'' accuracy. We then apply the same strategy to derive and test two numerical schemes for the dissipative particle dynamics (DPD). The first one of them was found to compare well, in terms of speed and accuracy, with the best currently available algorithms.
Farago Jean
Thalmann Fabrice
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