KM 1 - Kinetic Monte Carlo from transition probabilities to...

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Kinetic Monte Carlo: from transition probabilities to transition rates With MD we can only reproduce the dynamics of the system for 100 ns. Slow thermally- activated processes, such as diffusion, cannot be modeled. Metropolis Monte Carlo samples configurational space and generates configurations according to the desired statistical-mechanics distribution. However, there is no time in Metropolis MC and the method cannot be used to study evolution of the system or kinetics. An alternative computational technique that can be used to study kinetics of slow processes is the kinetic Monte Carlo (kMC) method. As compared to the Metropolis Monte Carlo method, kinetic Monte Carlo method has a different scheme for the generation of the next state. The main idea behind KMC is to use transition rates that depend on the energy barrier between the states , with time increments formulated so that they relate to the microscopic kinetics of the system. Cartoon by Larry Gonick In Metropolis MC methods we decide whether to accept a move by considering the energy difference between the states . In KMC methods we use rates that depend on the energy barrier between the states .
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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Kinetic Monte Carlo: kinetics of atomic rearrangements
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KM 1 - Kinetic Monte Carlo from transition probabilities to...

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