Coupling the time-warp algorithm with the graph-theoretical kinetic Monte Carlo framework for distributed simulations of heterogeneous catalysts
Srikanth Ravipati, Giannis D. Savva, Ilektra A. Christidi, Roland Guichard, Jens Hedegaard Nielsen, Romain Réocreux, Michail Stamatakis
Topics & Concepts
Kinetic Monte CarloComputer scienceCorrectnessAlgorithmParallel computingComputational scienceMonte Carlo methodMathematicsStatisticsCatalysis and Oxidation ReactionsMachine Learning in Materials ScienceAdvanced Data Storage Technologies