Previous talks at the SCCS Colloquium

Jan Hampe: Lookup-Table based Force Calculations for Molecular Dynamics Simulations with AutoPas

SCCS Colloquium |


In this work the prospect of utilizing lookup tables in the molecular dynamics simulator md-flexible, which is part of the AutoPas project, is investigated. First the neccessary theoretical background on molecular dynamics simulations, lookup tables and the Lennard-Jones and
Axilrod-Teller potentials is established. Then different implementations to efficiently compute these are discussed and investigated for their space-efficiency and performance characteristics.

Bachelor’s thesis presentation. Jan is advised by Fabio Gratl, Markus Mühlhäußer and Prof. Dr. Hans-Joachim Bungartz.