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@article{Ntioudis:2024:10.21105/joss.06714,
author = {Ntioudis, S and Ewen, JP and Dini, D and Turner, CH},
doi = {10.21105/joss.06714},
journal = {Journal of Open Source Software},
title = {PAPRECA: a parallel hybrid off-lattice kinetic MonteCarlo/molecular dynamics simulator},
url = {http://dx.doi.org/10.21105/joss.06714},
volume = {9},
year = {2024}
}
TY - JOUR
AB - Kinetic Monte Carlo (kMC) is an atomistic and stochastic simulation technique that capturesthe temporal evolution of various systems in materials science, chemistry, physics, biology, andengineering. Several open-source kMC packages are currently distributed online. Nevertheless,such implementations are typically lattice-based and are mostly designed to study ordered,crystalline materials. In this work, we present PArallel PREdefined CAtalog (PAPRECA), aneasy-to-use and completely lattice-free open-source kMC software suitable for simulations onamorphous materials or systems characterized by a low degree of crystallinity. PAPRECA is aparallel C++ software using the Message Passing Interface (MPI) protocol and coupled withthe Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) (Thompson et al.,2022) to enable pure kMC runs as well as hybrid kMC/Molecular Dynamics (MD) simulations.
AU - Ntioudis,S
AU - Ewen,JP
AU - Dini,D
AU - Turner,CH
DO - 10.21105/joss.06714
PY - 2024///
SN - 2475-9066
TI - PAPRECA: a parallel hybrid off-lattice kinetic MonteCarlo/molecular dynamics simulator
T2 - Journal of Open Source Software
UR - http://dx.doi.org/10.21105/joss.06714
UR - http://hdl.handle.net/10044/1/112627
VL - 9
ER -