Regensburg 2019 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 44: Condensed-matter simulations augmented by advanced statistical methodologies (joint session DY/CPP)

Mittwoch, 3. April 2019, 15:00–18:45, H20

15:00 CPP 44.1 Hauptvortrag: Quantum Machine Learning — •Anatole von Lilienfeld
15:30 CPP 44.2 Quantum Monte Carlo method for Vibrational Frequencies — •Yu Yang Liu and Gareth Conduit
15:45 CPP 44.3 Localized Basis Functions for Variationally Enhanced Sampling — •Benjamin Pampel, Kurt Kremer, and Omar Valsson
16:00 CPP 44.4 Representing molecules and materials for accurate interpolation of quantum-mechanical calculations — •Marcel Langer, Alex Goessmann, and Matthias Rupp
16:15 CPP 44.5 Machine Learning of Free Energies — •Clemens Rauer and Tristan Bereau
16:30 CPP 44.6 Deep Learning for Multiscale Simulations of Soft Matter Systems — •Marc Stieffenhofer, Tristan Bereau, and Michael Wand
16:45 CPP 44.7 Unsupervised machine learning of chemical compound space for hierarchical screening and coarse-graining applications — •Kiran Kanekal, Kurt Kremer, and Tristan Bereau
  17:00 15 min. break
17:15 CPP 44.8 Understanding three-body contributions to coarse-grained force fields — •Christoph Scherer, Rene Scheid, Tristan Bereau, and Denis Andrienko
17:30 CPP 44.9 Reweighting Dynamics of Nonequilibrium Steady States — •Marius Bause, Timon Wittenstein, Kurt Kremer, and Tristan Bereau
17:45 CPP 44.10 Free Energy Landscape of Phase Transitions Investigated by Enhanced Sampling over Degenerate Collective Variables — •Bin Song, Kurt Kremer, and Omar Valsson
18:00 CPP 44.11 Efficient Equilibration of Hard Particles with Collective Moves – A Comparison of Computational Methods — •Marco Klement and Michael Engel
18:15 CPP 44.12 The temperature dependence of the mechanical unfolding of a supramolecular complex studied by molecular simulationsTakashi Kato, Ken Schäfer, Stefan Jaschonek, and •Gregor Diezemann
  18:30 CPP 44.13 The contribution has been withdrawn.
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