2 papers
physics.comp-ph2025
Extreme scaling of the metadynamics of paths algorithm on the pre-exascale JUWELS Booster supercomputer
Nitin Malapally, Marta Devodier, Giulia Rossetti +2
Molecular dynamics (MD)-based path sampling algorithms are a very important class of methods used to study the energetics and kinetics of rare (bio)molecular events. They sample th…
physics.comp-ph2023
Scalability of 3D-DFT by block tensor-matrix multiplication on the JUWELS Cluster
Nitin Malapally, Viacheslav Bolnykh, Estela Suarez +3
The 3D Discrete Fourier Transform (DFT) is a technique used to solve problems in disparate fields. Nowadays, the commonly adopted implementation of the 3D-DFT is derived from the F…