INVESTIGADORES
LEIVA Ezequiel Pedro M.
artículos
Título:
A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems
Autor/es:
VILLARREAL, MARCOS; O. A. OVIEDO; E.P.M. LEIVA
Revista:
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Editorial:
AMER CHEMICAL SOC
Referencias:
Lugar: Washington; Año: 2012 vol. 8 p. 1744 - 1749
ISSN:
1549-9618
Resumen:
In the present work, we report on a systematic analysis to determine the maximum time step allowed in molecular
dynamics simulations applied to study metal systems of current interest in nanoscience. Using the velocity Verlet integration
scheme, we have found that it is possible to use a 20 fs time step for the simulation of gold nanosystems. This is roughly an order
of magnitude greater than the usually employed integration step (2 to 5 fs). We also propose a general criterion to select this
maximum time step for other metallic nanosystems, even in the case of bimetallic nanosystems.