252 citations · 629 across the 33 of their papers we have counts for
36 papers
Adaptive Parallel-in-Time Integration with Dynamic Resource Management
Keerthi Gaddameedi, Dominik Huber, Martin Schreiber +4
As computational resources continue to grow, the strong-scaling limitations of spatial parallelism motivate the pursuit of additional concurrency in the temporal dimension, particu…
Rational neural networks for tracking complex singularities of nonlinear PDEs
Nadiia Derevianko, Hans-Joachim Bungartz, Felix Dietrich
We present a neural network-based method for numerical analytic continuation of solutions of nonlinear partial differential equations (PDEs) and detection of their complex singular…
Embedding-based Methods for Linear Solver Performance Prediction
Hayden Liu Weng, Hans-Joachim Bungartz, Felix Dietrich
The solution of large, sparse linear systems often dominates the computational effort of scientific applications and is a frequent optimization target. Modern libraries provide num…
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…