NHR-Atomistic Simulation Symposium

Oct 26, 2021, 9:00 AM → Oct 27, 2021, 6:40 PM Europe/Berlin

virtual (online)

The Atomistic Simulation Center of the National High-Performance Computer Centers (NHR) cordially invites everyone to the inauguration symposium.

The symposium is organized by the Atomistic Simulation Center that consists of the three NHR centers:

 

Please register below to receive the login information for the virtual conference.

• Symposium Schedule
• Registration

 

Flyer: Download Flyer

Tuesday, October 26

2:00 PM → 2:45 PM Challenges in Atomistic Simulations through National High-Performance Computer Centers (NHR)

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 → 3:00 PM Break

3:00 PM → 4:20 PM Materials Science at the Atomic Scale

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 → 4:40 PM Break

4:40 PM → 6:40 PM Modelling Soft Matter at the Atomic Scale

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

2:00 PM → 3:20 PM Life Sciences at the Atomic Scale

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 → 3:40 PM Break

3:40 PM → 5:40 PM Novel Approaches in Quantum Chemistry

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 → 6:00 PM Break

6:00 PM → 6:40 PM Technical and Algorithmic Challenges in High-Performance Computing

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

6:30 PM Concluding remarks