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:

 

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• Symposium Schedule
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Tuesday, October 26

Challenges in Atomistic Simulations through National High-Performance Computer Centers (NHR)

1 Opening remarks

2 Gerhard Wellein: Nationales Hochleistungsrechnen - NHR-Alliance

3 Petra Imhof: The Atomistic Simulation Center in Paderborn-Erlangen-Berlin

2:45 PM Break

Materials Science at the Atomic Scale

4 Ralf Drautz: Atomic cluster expansion for bridging from electrons to materials properties

5 Erik Bitzek: Mechanics at the Nanoscale - Comparison between Experiments and Simulations

6 Gero Schmidt: Understanding Phase Transitions in Quasi-1D Systems

4:20 PM Break

Modelling Soft Matter at the Atomic Scale

7 Frauke Gräter: Towards reactive Molecular Dynamics simulations: learning barriers

8 Felix Höfling: GPU-powered molecular dynamics simulations of liquids

9 Ana S. Smith: Multiscale modeling of SILP catalysis

10 Bettina Keller: Molecules move! Disentangling complex molecular dynamics and their function

Wednesday, October 27

Life Sciences at the Atomic Scale

11 Ulrich Kleinekathöfer: Transport in biomolecular systems: On light harvesting and nanopore

12 Holger Gohlke: Structure-based computational enzyme engineering

3:20 PM Break

Novel Approaches in Quantum Chemistry

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

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

15 Thomas Kühne: Very large scale simulations using the non-orthogonal local submatrix method

16 Andreas Görling: Chemical accuracy with σ-functionals for the Kohn-Sham correlation energy

5:40 PM Break

Technical and Algorithmic Challenges in High-Performance Computing

17 Christian Plessl: Towards Exascale Computing for Atomistic Simulations with GPUs

18 Concluding remarks