Multi-scale modeling to connect atomic scale atomic structure calculations to reactor scale calculations has several strategies: a) Mean-field approximations and ordinary differential equations based on transition state theory, b) lattice (or off-lattice) kinetic Monte Carlo methods based on transition state theory, c) ab initio molecular dynamics. In this talk, our recent progress and ongoing strategies in kinetic Monte Carlo simulations for connecting simulations to experiment will be presented. Our software is being made available in a free, open source, community contributable package named Kinetic Monte Carlo of Systems (KMCOS).

Kinetic Monte Carlo of systems (KMCOS): Connecting electronic structure calculations to experiment by simulations, an update

ACS Fall 2021

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