252 citations · 629 across the 33 of their papers we have counts for
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Tuning of Vectorization Parameters for Molecular Dynamics Simulations in AutoPas
Luis Gall, Samuel James Newcome, Fabio Alexander Gratl +3
Molecular Dynamics simulations can help scientists to gather valuable insights for physical processes on an atomic scale. This work explores various techniques for SIMD vectorizati…
Linked Cell Traversal Algorithms for Three-Body Interactions in Molecular Dynamics
Jose Alfonso Pinzon Escobar, Markus Mühlhäußer, Hans-Joachim Bungartz +1
In this work, algorithms for the parallel computation of three-body interactions in molecular dynamics are developed. While traversals for the computation of pair interactions are…
The Multiple Time-Stepping Method for 3-Body Interactions in High Performance Molecular Dynamics Simulations
David Martin, Samuel James Newcome, Markus Mühlhäußer +3
Understanding the complex behavior of molecular systems is fundamental to fields such as physics, materials science, and biology. Molecular dynamics (MD) simulations are crucial to…
Algorithm Selection in Short-Range Molecular Dynamics Simulations
Samuel James Newcome, Fabio Alexander Gratl, Manuel Lerchner +3
Numerous algorithms and parallelisations have been developed for short-range particle simulations; however, none are optimally performant for all scenarios. Such a concept led to t…
Time-dependent global sensitivity analysis of the Doyle-Fuller-Newman model
Elia Zonta, Ivana Jovanovic Buha, Michele Spinola +3
The Doyle-Fuller-Newman model is arguably the most ubiquitous electrochemical model in lithium-ion battery research. Since it is a highly nonlinear model, its input-output relation…