Accelerated molecular dynamics of infrequent events
作者： S. Pal , K.A. Fichthorn
DOI: 10.1016/S1385-8947(99)00055-8
关键词: Series (mathematics) 、 Molecular dynamics 、 Surface diffusion 、 Scale (ratio) 、 Chemistry 、 Potential energy surface 、 Diffusion (business) 、 Maxima and minima 、 Molecular diffusion 、 Statistical physics
摘要: Abstract Diffusion of molecules in and on solid substrates often occurs as a series hops between neighboring binding sites, or potential-energy minima. Simulation this type transport with molecular dynamics becomes challenging because the time exceeds times that can typically be probed computational technique. In paper, we discuss new method, which extends scale molecular-dynamics simulations, while retaining nearly precise dynamic detail. A simple two-dimensional model has been used to explore algorithm We also extension method more complicated system, involving diffusion Ag adatom (0 0 1) surface.
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