Artículo
A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems
Fecha de publicación:
04/2012
Editorial:
American Chemical Society
Revista:
Journal of Chemical Theory and Computation
ISSN:
1549-9618
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
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.
Palabras clave:
computer simulation
,
nanostructures
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Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Citación
Villarreal, Marcos Ariel; Oviedo, Oscar Alejandro; Leiva, Ezequiel Pedro M.; A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems; American Chemical Society; Journal of Chemical Theory and Computation; 8; 5; 4-2012; 1744-1749
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