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The premiere tool in this class of atomistic simulation methods is molecular dynamics (MD), in which one propagates the classical equations of motion forward in time. This requires first choosing an interatomic potential for the atoms and a set of boundary conditions.
The kinetic Monte Carlo method may reach out to very large scales (much depending on the rate constants of the processes relevant to a specific problem), while being able to use input from DFT or MD simulations.
This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface and interface applications.
between particle systems and fluid models: the so-called kinetic level. These models, characterized by Boltzmann equations, deal with a quantity, the distribution function, which is the density of particles in phase-space (say position and velocity). The essential idea of Monte Carlo or particle simulations for the Boltzmann
The Kinetic Monte Carlo Approach. Instead of simulating dynamics, KMC1 focuses on rare events. Simulates reactions much faster than Molecular Dynamics. Incorporates spatial information contrary to micro-kinetic models2. M. Neurock and E. W. Hansen, Comput. Chem.
Ki-netic Monte Carlo simulates how the occupation of the sites changes over time. We derive a master equation that gives us probability distributions for what processes can occur and when these processes occur. The derivation is from first principles.
5 Απρ 2019 · This review article is intended as a practical guide for newcomers to the eld of kinetic Monte Carlo (KMC) simulations, and speci cally to lattice KMC simulations as prevalently used for surface and interface applications.
