Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 127, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2764481
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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, which we found equivalent to the proposal of Ermak and Buckholtz [J. Comput. Phys. 35, 169 (1980)] 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. The first one of them was found to compare well, in terms of speed and accuracy, with the best currently available algorithms. (C) 2007 American Institute of Physics.
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