Name: NHR-Atomistic Simulation Symposium
Start: 2021-10-26T09:00:00+02:00
End: 2021-10-27T18:40:00+02:00
Location: online

NHR-Atomistic Simulation Symposium

from Tuesday, October 26, 2021 (9:00 AM) to Wednesday, October 27, 2021 (6:40 PM)

Monday, October 25, 2021
Tuesday, October 26, 2021
2:00 PM Challenges in Atomistic Simulations through National High-Performance Computer Centers (NHR)
Challenges in Atomistic Simulations through National High-Performance Computer Centers (NHR)
2:00 PM - 2:45 PM
Room: virtual
Contributions

2:00 PM Opening remarks

2:05 PM Gerhard Wellein: Nationales Hochleistungsrechnen - NHR-Alliance

2:35 PM Petra Imhof: The Atomistic Simulation Center in Paderborn-Erlangen-Berlin
2:45 PM Break
Break
2:45 PM - 3:00 PM
Room: virtual
3:00 PM Materials Science at the Atomic Scale
Materials Science at the Atomic Scale
3:00 PM - 4:20 PM
Room: virtual
Contributions

3:00 PM Ralf Drautz: Atomic cluster expansion for bridging from electrons to materials properties

3:40 PM Erik Bitzek: Mechanics at the Nanoscale - Comparison between Experiments and Simulations

4:00 PM Gero Schmidt: Understanding Phase Transitions in Quasi-1D Systems
4:20 PM Break
Break
4:20 PM - 4:40 PM
Room: virtual
4:40 PM Modelling Soft Matter at the Atomic Scale
Modelling Soft Matter at the Atomic Scale
4:40 PM - 6:40 PM
Room: virtual
Contributions

4:40 PM Frauke Gräter: Towards reactive Molecular Dynamics simulations: learning barriers

5:20 PM Felix Höfling: GPU-powered molecular dynamics simulations of liquids

5:40 PM Ana S. Smith: Multiscale modeling of SILP catalysis

6:00 PM Bettina Keller: Molecules move! Disentangling complex molecular dynamics and their function
Wednesday, October 27, 2021
2:00 PM Life Sciences at the Atomic Scale
Life Sciences at the Atomic Scale
2:00 PM - 3:20 PM
Room: virtual
Contributions

2:00 PM Ulrich Kleinekathöfer: Transport in biomolecular systems: On light harvesting and nanopore

2:40 PM Holger Gohlke: Structure-based computational enzyme engineering
3:20 PM Break
Break
3:20 PM - 3:40 PM
Room: virtual
3:40 PM Novel Approaches in Quantum Chemistry
Novel Approaches in Quantum Chemistry
3:40 PM - 5:40 PM
Room: virtual
Contributions

3:40 PM Peter Saalfrank: Photochemistry and Spectroscopy of Molecules at Surfaces: Insights from Ab Initio Molecular Dynamics

4:20 PM Christian Ochsenfeld: Fast low-, linear-, and sublinear- scaling quantum-chemical methods for modern computing platforms

5:00 PM Thomas Kühne: Very large scale simulations using the non-orthogonal local submatrix method

5:20 PM Andreas Görling: Chemical accuracy with σ-functionals for the Kohn-Sham correlation energy
5:40 PM Break
Break
5:40 PM - 6:00 PM
Room: virtual
6:00 PM Technical and Algorithmic Challenges in High-Performance Computing
Technical and Algorithmic Challenges in High-Performance Computing
6:00 PM - 6:40 PM
Room: virtual
Contributions

6:00 PM Christian Plessl: Towards Exascale Computing for Atomistic Simulations with GPUs

6:30 PM Concluding remarks