NHR-Atomistic Simulation Symposium 2022

virtual (Zoom) (online)

virtual (Zoom)



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:Logos of the NHR centers


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

  • Monday, November 28
    • Day 1: Opening
      • 1
        Speaker: Petra Imhof
    • Day 1: ML and networks 1
      Convener: Thomas Kühne
      • 2
        Machine-learning enhanced exploration of chemical reaction networks
        Speaker: Markus Reiher
      • 3
        Atomistic Simulations with High-Dimensional Neural Network Potentials
        Speaker: Jörg Behler
    • 3:30 PM
    • Day 1: Quantum methods for many body systems
      Convener: Andreas Görling
      • 4
        Application of flexible hybrid density functionals to molecule-solid interfaces in dye-sensitized solar cells
        Speaker: Hilke Bahmann
      • 5
        Ab initio path integral Monte Carlo simulation of electrons at extreme conditions
        Speaker: Tobias Dornheim
      • 6
        Accelerating Density Functional Theory with Neural Networks
        Speaker: Attila Cangi
    • 5:10 PM
    • Day 1: ML and Networks 2
      Convener: Tim Clark
      • 7
        Exploring Catalytic Reaction Networks with Machine Learning
        Speaker: Karsten Reuter
      • 8
        Massively parallel quantum chemistry with the density-based many body expansion
        Speaker: Christoph Jacob
  • Tuesday, November 29
    • Day 2: Many Body and Complex systems
      Convener: Carsten Bauer
      • 9
        Tailored quantum chemistry for electronic interaction energies, potential energy surfaces, and vibrational wave functions
        Speaker: Carolin König
      • 10
        Modelling Meets Chemical Synthesis: Zwitterions and Diradicals for Catalysis and Organic Electronic Materials
        Speaker: Dominik Munz
      • 11
        The Algorithms for Lattice Fermions (ALF) Library: A toolbox to for simulations of strongly correlated electron systems
        Speaker: Fakher Assaad
    • 3:30 PM
    • Day 2: Slow Dynamics in Liquid Matter
      Convener: Felix Höfling
      • 12
        Computer simulation of glassforming systems (under shear)
        Speaker: Jürgen Horbach
      • 13
        Extracting memory-dependent friction from large-scale protein folding simulations
        Speaker: Benjamin Dalton
      • 14
        Liquid flow through nanoporous media
        Speaker: Roya Ebrahimi Viand
    • 5:10 PM
    • Day 2: ML for Biomolecular Simulations
      Convener: Petra Imhof
      • 15
        Biomolecular Reaction Coordinates
        Speaker: Gerhard Stock
      • 16
        Combining Molecular Simulation with Machine Learning
        Speaker: Marcus Weber
    • Day 2: Closing
      Convener: Petra Imhof