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physics.comp-ph2020
Automated calculation and convergence of defect transport tensors
Thomas D Swinburne, Danny Perez
Defect transport is a key process in materials science and catalysis, but as migration mechanisms are often too complex to enumerate a priori, calculation of transport tensors typi…
physics.comp-ph2018
Self-optimized construction of transition rate matrices from accelerated atomistic simulations with Bayesian uncertainty quantification
Thomas D Swinburne, Danny Perez
A massively parallel method to build large transition rate matrices from temperature accelerated molecular dynamics trajectories is presented. Bayesian Markov model analysis is use…