Name: NHR-Atomistic Simulation Symposium 2022
Start: 2022-11-28T14:00:00+01:00
End: 2022-11-29T19:00:00+01:00
Location: online

NHR-Atomistic Simulation Symposium 2022

from Monday, November 28, 2022 (2:00 PM) to Tuesday, November 29, 2022 (7:00 PM)

Monday, November 28, 2022
2:00 PM Opening
Opening
2:00 PM - 2:10 PM
Room: virtual (Zoom)
Contributions

2:00 PM Opening - Petra Imhof
2:10 PM ML and networks 1
ML and networks 1
2:10 PM - 3:30 PM
Room: virtual (Zoom)
Contributions

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

2:50 PM Atomistic Simulations with High-Dimensional Neural Network Potentials - Jörg Behler
3:30 PM Break
Break
3:30 PM - 3:50 PM
Room: virtual (Zoom)
3:50 PM Quantum methods for many body systems
Quantum methods for many body systems
3:50 PM - 5:10 PM
Room: virtual (Zoom)
Contributions

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

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

4:50 PM Accelerating Density Functional Theory with Neural Networks - Attila Cangi
5:10 PM Break
Break
5:10 PM - 5:30 PM
Room: virtual (Zoom)
5:30 PM ML and Networks 2
ML and Networks 2
5:30 PM - 6:50 PM
Room: virtual (Zoom)
Contributions

5:30 PM Exploring Catalytic Reaction Networks with Machine Learning - Karsten Reuter

6:10 PM Massively parallel quantum chemistry with the density-based many body expansion - Christoph Jacob
Tuesday, November 29, 2022
2:10 PM Many Body and Complex systems
Many Body and Complex systems
2:10 PM - 3:30 PM
Room: virtual (Zoom)
Contributions

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

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

3:10 PM The Algorithms for Lattice Fermions (ALF) Library: A toolbox to for simulations of strongly correlated electron systems - Fakher Assaad
3:30 PM Break
Break
3:30 PM - 3:50 PM
Room: virtual (Zoom)
3:50 PM Slow Dynamics in Liquid Matter
Slow Dynamics in Liquid Matter
3:50 PM - 5:10 PM
Room: virtual (Zoom)
Contributions

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

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

4:50 PM Liquid flow through nanoporous media - Roya Ebrahimi Viand
5:10 PM Break
Break
5:10 PM - 5:30 PM
Room: virtual (Zoom)
5:30 PM ML for Biomolecular Simulations
ML for Biomolecular Simulations
5:30 PM - 6:50 PM
Room: virtual (Zoom)
Contributions

5:30 PM Biomolecular Reaction Coordinates - Gerhard Stock

6:10 PM Combining Molecular Simulation with Machine Learning - Marcus Weber
6:50 PM Closing
Closing
6:50 PM - 7:00 PM
Room: virtual (Zoom)