Kinetic Monte Carlo methods provide a powerful computational tool for the simulation of microscopic processes such as the diffusion of interacting particles on a surface, at a detailed atomistic level. However such al...Kinetic Monte Carlo methods provide a powerful computational tool for the simulation of microscopic processes such as the diffusion of interacting particles on a surface, at a detailed atomistic level. However such algorithms are typically computationatly expensive and are restricted to fairly small spatiotemporal scales. One approach towards overcoming this problem was the development of coarse-grained Monte Carlo algorithms. In recent literature, these methods were shown to be capable of efficiently describing much larger length scales while still incorporating information on microscopic interactions and fluctuations. In this paper, a coarse-grained Langevin system of stochastic differential equations as approximations of diffusion of interacting particles is derived, based on these earlier coarse-grained models. The authors demonstrate the asymptotic equivalence of transient and long time behavior of the Langevin approximation and the underlying microscopic process, using asymptotics methods such as large deviations for interacting particles systems, and furthermore, present corresponding numerical simulations, comparing statistical quantities like mean paths, auto correlations and power spectra of the microscopic and the approximating Langevin processes. Finally, it is shown that the Langevin approximations presented here are much more computationally efficient than conventional Kinetic Monte Carlo methods, since in addition to the reduction in the number of spatial degrees of freedom in coarse-grained Monte Carlo methods, the Langevin system of stochastic differential equations allows for multiple particle moves in a single timestep.展开更多
Based on Monte Carlo simulations,the effect of structural configuration on the hysteresis behavior and tunneling magnetoresistance(TMR) of composite nanoparticles with ferromagnetic(FM) core/anti-ferromagnetic(AFM) sh...Based on Monte Carlo simulations,the effect of structural configuration on the hysteresis behavior and tunneling magnetoresistance(TMR) of composite nanoparticles with ferromagnetic(FM) core/anti-ferromagnetic(AFM) shell is investigated.The simulated results indicate that the coercive field(H c) of composites increases with the decreasing ratio of core-radius(r core) to shell-radius(r shell).When the ratio of r shell to r core is approaching 4:3,H c decreases with increasing AFM thickness.In addition,TMR is found to increase with the decreasing ratio of r core to r shell,resulting from the enhancement of resistance changes in disordered AFM shell.展开更多
基金supported by the National Science Foundation (Nos.DMS-0413864,DMS-0715125,DMS-0715125)the CDI-Type II Award (No.NSF-CMMI-0835673)+1 种基金the European Commision Marie-Curie Grant (No.FP6-517911)the Swedish Research Council
文摘Kinetic Monte Carlo methods provide a powerful computational tool for the simulation of microscopic processes such as the diffusion of interacting particles on a surface, at a detailed atomistic level. However such algorithms are typically computationatly expensive and are restricted to fairly small spatiotemporal scales. One approach towards overcoming this problem was the development of coarse-grained Monte Carlo algorithms. In recent literature, these methods were shown to be capable of efficiently describing much larger length scales while still incorporating information on microscopic interactions and fluctuations. In this paper, a coarse-grained Langevin system of stochastic differential equations as approximations of diffusion of interacting particles is derived, based on these earlier coarse-grained models. The authors demonstrate the asymptotic equivalence of transient and long time behavior of the Langevin approximation and the underlying microscopic process, using asymptotics methods such as large deviations for interacting particles systems, and furthermore, present corresponding numerical simulations, comparing statistical quantities like mean paths, auto correlations and power spectra of the microscopic and the approximating Langevin processes. Finally, it is shown that the Langevin approximations presented here are much more computationally efficient than conventional Kinetic Monte Carlo methods, since in addition to the reduction in the number of spatial degrees of freedom in coarse-grained Monte Carlo methods, the Langevin system of stochastic differential equations allows for multiple particle moves in a single timestep.
基金supported by the National Natural Science Foundation of China (Grant No. 11074039)the National Key Project for Basic Research of China (Grant No. 2011CBA00200)
文摘Based on Monte Carlo simulations,the effect of structural configuration on the hysteresis behavior and tunneling magnetoresistance(TMR) of composite nanoparticles with ferromagnetic(FM) core/anti-ferromagnetic(AFM) shell is investigated.The simulated results indicate that the coercive field(H c) of composites increases with the decreasing ratio of core-radius(r core) to shell-radius(r shell).When the ratio of r shell to r core is approaching 4:3,H c decreases with increasing AFM thickness.In addition,TMR is found to increase with the decreasing ratio of r core to r shell,resulting from the enhancement of resistance changes in disordered AFM shell.
