Optimized Verlet-like algorithms for molecular dynamics simulations

摘要

New explicit velocity- and position-Verlet-like algorithms of the secondorder are proposed to integrate the equations of motion in many-body systems.The algorithms are derived on the basis of an extended decomposition scheme atthe presence of a free parameter. The nonzero value for this parameter isobtained by reducing the influence of truncated terms to a minimum. As aresult, the new algorithms appear to be more efficient than the original Verletversions which correspond to a particular case when the introduced parameter isequal to zero. Like the original versions, the proposed counterparts aresymplectic and time reversible, but lead to an improved accuracy in thegenerated solutions at the same overall computational costs. The advantages ofthe new algorithms are demonstrated in molecular dynamics simulations of aLennard-Jones fluid.