403 citations · 957 across the 25 of their papers we have counts for
6 papers · 1 filter
Rapid Exploration of Optimization Strategies on Advanced Architectures using TestSNAP and LAMMPS
Rahulkumar Gayatri, Stan Moore, Evan Weinberg +5
The exascale race is at an end with the announcement of the Aurora and Frontier machines. This next generation of supercomputers utilize diverse hardware architectures to achieve t…
Resource allocation for task-level speculative scientific applications: a proof of concept using Parallel Trajectory Splicing
Andrew Garmon, Vinay Ramakrishnaiah, Danny Perez
The constant increase in parallelism available on large-scale distributed computers poses major scalability challenges to many scientific applications. A common strategy to improve…
Arbitrarily accurate representation of atomistic dynamics via Markov Renewal Processes
Animesh Agarwal, Sandrasegaram Gnanakaran, Nicholas Hengartner +2
Atomistic simulations with methods such as molecular dynamics are extremely powerful tools to understand nanoscale dynamical behavior. The resulting trajectories, by the virtue of…
Statistical mechanics of kinks on a gliding screw dislocation
M. Boleininger, M. Gallauer, S. L. Dudarev +3
The ability of a body-centered cubic metal to deform plastically is limited by the thermally activated glide motion of screw dislocations, which are line defects with a mobility ex…
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…
An Entropy-Maximization Approach to Automated Training Set Generation for Interatomic Potentials
Mariia Karabin, Danny Perez
Machine learning (ML)-based interatomic potentials are currently garnering a lot of attention as they strive to achieve the accuracy of electronic structure methods at the computat…