A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems

VILLARREAL MARCOS ARIEL; OVIEDO OSCAR ALEJANDRO; LEIVA EZEQUIEL PEDRO MARCOS

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

AMER CHEMICAL SOC

Lugar: Washington; Año: 2012 p. 1744 - 1779

1549-9618

In the present work, we report on a systematic analysis to determine the maximum time step allowed in moleculardynamics simulations applied to study metal systems of current interest in nanoscience. Using the velocity Verlet integrationscheme, we have found that it is possible to use a 20 fs time step for the simulation of gold nanosystems. This is roughly an orderof magnitude greater than the usually employed integration step (2 to 5 fs). We also propose a general criterion to select thismaximum time step for other metallic nanosystems, even in the case of bimetallic nanosystems