VSC School Dellago

Christoph Dellago
University of Vienna (Universität Wien)
Computergestützte Physik;Forschungsplattform Internationales Erwin Schrödinger Institut für Mathematik und Physik;Institut für LehrerInnenbildung, Faculty of Physics/Computational Physics

VSC project / type: 70754 / internal

VSC-3 / status: 2015-03-26 - 2020-03-28 / active
VSC-2 / status: 2016-10-20 - 2019-04-22 / finished

Publications:

  • Singraber Andreas, Morawietz Tobias, Behler Jorg, Dellago Christoph
    Parallel Multistream Training of High-Dimensional Neural Network Potentials.
    Journal of chemical theory and computation None, (2019)

  • Singraber Andreas, Behler Joerg, Dellago Christoph
    Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15, 1827 (2019)

  • Singraber Andreas
    Compphysvienna/N2P2: Neural Network Potential Package 1.0.0
    Zenodo v1.0.0, (2018)

  • Singraber Andreas, Morawietz Tobias, Behler Joerg, Dellago Christoph
    Density anomaly of water at negative pressures from first principles
    JOURNAL OF PHYSICS-CONDENSED MATTER 30, 254005 (2018)

  • Singraber Andreas
    Designing and training neural network potentials for molecular dynamics simulations
    PhD thesis, University of Vienna (2018)
    Details      

  • Menzl Georg, Singraber Andreas, Dellago Christoph
    S-shooting: a Bennett-Chandler-like method for the computation of rate constants from committor trajectories
    FARADAY DISCUSSIONS 195, 345 (2016)

  • Morawietz Tobias, Singraber Andreas, Dellago Christoph, Behler Joerg
    How van der Waals interactions determine the unique properties of water
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 113, 8368 (2016)



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