Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2001-10-21
Physics
Condensed Matter
Statistical Mechanics
5 pages, 2 figures; submitted to Phys. Rev. E
Scientific paper
10.1103/PhysRevE.65.056706
New explicit velocity- and position-Verlet-like algorithms of the second order are proposed to integrate the equations of motion in many-body systems. The algorithms are derived on the basis of an extended decomposition scheme at the presence of a free parameter. The nonzero value for this parameter is obtained by reducing the influence of truncated terms to a minimum. As a result, the new algorithms appear to be more efficient than the original Verlet versions which correspond to a particular case when the introduced parameter is equal to zero. Like the original versions, the proposed counterparts are symplectic and time reversible, but lead to an improved accuracy in the generated solutions at the same overall computational costs. The advantages of the new algorithms are demonstrated in molecular dynamics simulations of a Lennard-Jones fluid.
Folk Reinhard
Mryglod Ihor
Omelyan Igor
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