NHR-Atomistic Simulation Symposium 2022

Nov 28, 2022, 2:00 PM → Nov 29, 2022, 7:00 PM Europe/Berlin

virtual (Zoom) (online)

The Atomistic Simulation Center of the National High-Performance Computer Centers (NHR) cordially invites everyone to the 2022 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
• Poster
• Additional Information

Monday, November 28

2:00 PM → 2:10 PM Day 1: Opening

2:00 PM Opening

Speaker: Petra Imhof

2:10 PM → 3:30 PM Day 1: ML and networks 1

Convener: Thomas Kühne

2:10 PM Machine-learning enhanced exploration of chemical reaction networks

Speaker: Markus Reiher

2:50 PM Atomistic Simulations with High-Dimensional Neural Network Potentials

Speaker: Jörg Behler

3:30 PM → 3:50 PM Break

3:50 PM → 5:10 PM Day 1: Quantum methods for many body systems

Convener: Andreas Görling

3:50 PM Application of flexible hybrid density functionals to molecule-solid interfaces in dye-sensitized solar cells

Speaker: Hilke Bahmann

4:30 PM Ab initio path integral Monte Carlo simulation of electrons at extreme conditions

Speaker: Tobias Dornheim

4:50 PM Accelerating Density Functional Theory with Neural Networks

Speaker: Attila Cangi

5:10 PM → 5:30 PM Break

5:30 PM → 6:50 PM Day 1: ML and Networks 2

Convener: Tim Clark

5:30 PM Exploring Catalytic Reaction Networks with Machine Learning

Speaker: Karsten Reuter

6:10 PM Massively parallel quantum chemistry with the density-based many body expansion

Speaker: Christoph Jacob

Tuesday, November 29

2:10 PM → 3:30 PM Day 2: Many Body and Complex systems

Convener: Carsten Bauer

2:10 PM Tailored quantum chemistry for electronic interaction energies, potential energy surfaces, and vibrational wave functions

Speaker: Carolin König

2:50 PM Modelling Meets Chemical Synthesis: Zwitterions and Diradicals for Catalysis and Organic Electronic Materials

Speaker: Dominik Munz

3:10 PM The Algorithms for Lattice Fermions (ALF) Library: A toolbox to for simulations of strongly correlated electron systems

Speaker: Fakher Assaad

3:30 PM → 3:50 PM Break

3:50 PM → 5:10 PM Day 2: Slow Dynamics in Liquid Matter

Convener: Felix Höfling

3:50 PM Computer simulation of glassforming systems (under shear)

Speaker: Jürgen Horbach

4:30 PM Extracting memory-dependent friction from large-scale protein folding simulations

Speaker: Benjamin Dalton

4:50 PM Liquid flow through nanoporous media

Speaker: Roya Ebrahimi Viand

5:10 PM → 5:30 PM Break

5:30 PM → 6:50 PM Day 2: ML for Biomolecular Simulations

Convener: Petra Imhof

5:30 PM Biomolecular Reaction Coordinates

Speaker: Gerhard Stock

6:10 PM Combining Molecular Simulation with Machine Learning

Speaker: Marcus Weber

6:50 PM → 7:00 PM Day 2: Closing

Convener: Petra Imhof