We develop an asynchronous event-driven First-Passage Kinetic Monte Carlo (FPKMC) algorithm for continuous time and space systems involving multiple diffusing and reacting species of spherical particles in two and three dimensions. The FPKMC algorithm presented here is based on the method introduced in [Phys. Rev. Lett., 97:230602, 2006] and is implemented in a robust and flexible framework. Un...

The idea of acoustic activation of surface diffusion is explored theoretically and in atomistic simulations. It is found that a substantial diffusion enhancement by surface acoustic waves is possible via (1) transient surface straininduced modification of the diffusion barriers, (2) adiabatic variation in the surface temperature, and (3) dynamic coupling of the acoustic waves with vibrational s...

■ Abstract Obtaining a good atomistic description of diffusion dynamics in materials has been a daunting task owing to the time-scale limitations of the molecular dynamics method. We discuss promising new methods, derived from transition state theory, for accelerating molecular dynamics simulations of these infrequent-event processes. These methods, hyperdynamics, parallel replica dynamics, tem...

We present an application of equation-free computation to the coarse-grained feedback linearization problem of nonlinear systems described by microscopic/stochastic simulators. Feedback linearization with pole placement requires the solution of a functional equation involving the macroscopic (coarsegrained) system model. In the absence of such a closed-form model, short, appropriately initializ...

We have developed an atomistic model for dopant diffusion in SiGe structures and we have implemented it in the kinetic Monte Carlo process simulator DADOS. The model takes into account (i) composition and stress effects on the diffusivity of interstitials, vacancies and dopants, (ii) SiGe interdiffusion, (iii) dopant segregation and (iv) the modifications of band-gap and charge levels. The mode...

In this paper, we deal with the pricing of power options when the dynamics of the risky underling asset follows the double stochastic volatility with double jump model. We prove efficiency of our considered model by fast Fourier transform method, Monte Carlo simulation and numerical results using power call options i.e. Monte Carlo simulation and numerical results show that the fast Fourier tra...

monte carlo simulation is a standard technique for project risk analysis. however, some assumptions of this technique are not reasonable in real world. when a project falls behind the schedule, managers take actions to improve the performance. nevertheless, most of the simulation models as monte carlo omit these reactions in their analysis, which results in unreasonable wide distributions or ev...

During the initial stages of copper electrodeposition onto a thin seed layer, a nonuniform potential distribution arises, resulting in local variations in growth rate and deposit morphology. Early stages of morphology evolution during copper electrodeposition are of practical importance but have not been well studied. Here, a new multiscale approach is developed for numerical simulation of the ...

The non-equilibrium relaxational properties of a three dimensional Coulomb glass model are investigated by kinetic Monte Carlo simulations. Our results suggest a transition from stationary to non-stationary dynamics at the equilibrium glass transition temperature of the system. Below the transition the dynamic correlation functions loose time translation invariance and electron diffusion is ano...

We report the development of a pattern-recognition scheme for the off-lattice self-learning kinetic Monte Carlo (KMC) method, one that is simple and flexible enough that it can be applied to all types of surfaces. In this scheme, to uniquely identify the local environment and associated processes involving three-dimensional (3D) motion of an atom or atoms, space around a central atom is divided...