74 citations · 227 across the 23 of their papers we have counts for
4 papers · 1 filter
ParSplice: strong exa-scaling of molecular dynamics
Thomas D Swinburne
ParSplice D. Perez, E. D. Cubuk, A. Waterland, E. Kaxiras, and A. F. Voter, Long-Time Dynamics through Parallel Trajectory Splicing, Journal of Chemical Theory and Computation, 201…
Atomistic simulations of nanoindentation in single crystalline tungsten: The role of interatomic potentials
F. J. Dominguez-Gutierrez, P. Grigorev, A. Naghdi +6
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing…
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…
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…