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KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations, to simulate the time evolution of systems of up to millions of particles in one, two or three dimensions. KMCLib is organized as a collection of Python frontend functions, classes and interfaces for performing efficient lattice KMC simulations, with all ...
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KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations, to simulate the time evolution of systems of up to millions of particles in one, two or three dimensions. KMCLib is organized as a collection of Python frontend functions, classes and interfaces for performing efficient lattice KMC simulations, with all ...
A Kinetic Monte Carlo super-Lattice code designed to simulate with atomic resolution the kinetics of processes (e.g., PVD, CVD, laser annealing) involving elements, alloys and compounds characterized by the sp3 bond symmetry.
20 Δεκ 2022 · To model ionic transport, atomistic simulations, including molecular dynamics (MD) and kinetic Monte Carlo (kMC) have been developed and applied to shed light on intricate materials...
To model ionic transport, atomistic simulations, including molecular dynamics (MD) and kinetic Monte Carlo (kMC) have been developed and applied to shed light on intricate materials science and chemistry problems.
KMCLib provides an implementation of the kinetic Monte Carlo (KMC) method that solves the slow dynamics problem by utilizing the separation of time scales between fast vibrational motion and the slowly evolving rare-events dynamics. Only the latter is treated explicitly and the system is simulated as jumping between fully
20 Ιουλ 2023 · This package includes a local cluster expansion model toolkit, a rejection-free kinetic Monte Carlo (rf-kMC) solver, and several python classes to extract ion transport properties such as diffusivities and conductivities.
