Speeding up the Detection of Adsorbate Lateral Interactions in Graph-Theoretical Kinetic Monte Carlo Simulations
Raz L. Benson,
Sai Sharath Yadavalli,
Michail Stamatakis
Abstract:Kinetic Monte Carlo (KMC) has become an indispensable tool in heterogeneous catalyst discovery, but realistic simulations remain computationally demanding on account of the need to capture complex and long-range lateral interactions between adsorbates. The Zacros software package (https:// zacros.org) adopts a graph-theoretical cluster expansion (CE) framework that allows such interactions to be computed with a high degree of generality and fidelity. This involves solving a series of subgraph isomorphism probl… Show more
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