NIC Symposium 2020

27-28 February 2020

Forschungszentrum Jülich
John von Neumann Institute for Computing

The 10^th NIC Symposium gives an overview of the activities of the John von Neumann Institute for Computing (NIC) and of the results obtained in the last two years by research groups supported by the NIC.

NIC - a joint foundation of Forschungszentrum Jülich, Deutsches Elektronen-Synchrotron (DESY) and Gesellschaft für Schwerionenforschung (GSI) - supports with its members' supercomputer facilities about 130 research groups at universities and national labs working on computer simulations in various fields of science.

Invited lectures cover selected topics in the following fields:

• Astrophysics
• Biology and Biophysics
• Elementary Particle Physics
• Theoretical Condensed Matter
• Materials Science
• Soft Matter Science
• Earth and Environment
• Fluid Mechanics and Engineering
• Plasma Physics
• Computer Science and Numerical Mathematics

Proceedings

Proceedings of this symposium and descriptions of further NIC projects were issued as a volume of the "NIC Series".

NIC Symposium 2020
Symposium, 27-28 February 2020, Jülich, Germany,
edited by Marcus Müller, Kurt Binder, Alexander Trautmann
NIC Series Vol. 50, February 2020, v, 424 pages
ISBN 978-3-95806-443-0, http://hdl.handle.net/2128/24435
NIC Symposium 2020 - Proceedings (PDF)

Posters

Elementary Particle Physics

• E 1: Non-perturbative studies of gluons and gluinos on the lattice
  S. Ali, G. Bergner, H.Gerber, J. C. Lopez, I. Montvay, G. Münster, S. Piemonte, P. Scior
• E 3: Proton structure from lattice QCD
  J. Green, M. Engelhardt, N. Hasan, S. Krieg, S. Meinel, J. Negele, A. Pochinsky, G. Silvi, S. Syritsyn
• E 8: Constrained HMC algorithms for gauge-Higgs models
  M. Günther, R. Höllwieser, F. Knechtli
• E 9: Scale setting for QCD with four dynamical quarks
  R. Höllwieser, F. Knechtli, T. Korzec
• E 14: The Spin of the Proton
  R. Horsley, Y. Nakamura, H. Perlt, D. Pleiter, P. E. L Rakow, G. Schierholz, H. Stüben, R. D. Young, J. M. Zanotti

Material Science

• MAT 1: Determining the CO₂ Photoreduction Mechanism over TiO₂ Surfaces using Density Functional Theory
  O. Cheong, T. Pham, P. M. Kowalski, M. H. Eikerling, A. Deskins
• MAT 4: Tackling Oxygen Defects in Lithium Titanium Oxide (LTO) using First Principle Simulation Methods
  M. Kick, C. Grosu, A. Mondal, H. Oberhofer, J. Granwehr, C. Scheurer
• MAT 12: Nuclear Materials from Experiments and Atomistic Simulations
  M. Sun, J. Stackhouse, V. L. Vinograd, E. V. Alekseev, P. Kegler, G. Murphy, T. Wang, B. Kenedy, Z. Zhang, K. Kvashnina, D. Bosbach, S. Jahn, M. Eikerling, P. M. Kowalski

Condensed Matter

• KM 3: Stability and lifetimes of magnetically coupled Fe nanostructures on Pt(111)
  S. Brinker, M. dos Santos Dias, S. Lounis
• KM 4: Quantum many-body dynamics from neural networks with GPU acceleration
  M. Schmitt, H. Burau, M. Heyl

Computational Soft Matter Science

• POLY 1: On the structure and rheology of suspensions of spherical capsules
  O. Aouane, A. Scagliarini, M. Sega, J. Harting

Computational Plasma Physics

• PLA 3: High-intensity terahertz radiation from microplasma driven by two-color laser pulses
  T. Liseykina, S. Popruzhenkoc, D. Bauer
• PLA 4: ERO2.0, a massively parallel Monte-Carlo code for plasma-wall interaction and global impurity transport modeling in fusion devices
  J. Romazanov, A. Eksaeva, A. Kirschner, D. Borodin, S. Brezinsek, D. Brömmel, B. Steinbusch, P. Gibbon, C. Linsmeier
• PLA 5: Plasma Wakefield Accelerators for High-Brightness Beams
  M. Zeng, S. Diederichs, T. Silva, J. Vieira, A. Martinez de la Ossa, P. Niknejadi, J. Osterhoff

Computational Chemistry

• CH 1: Investigating the thermo-responsiveness of poly(N-vinylcaprolactam) oligomers and microgels using all-atom molecular dynamics simulations
  J. Dittrich, H. Gohlke
• CH 5: Towards improved descriptions of FRET dye movements
  B. Schepers, H. Gohlke
• CH 6: Ab Initio Thermodynamics Insight into the Surface Structure of Transition Metal Carbides in Aqueous Electrolyte
  H. Li, K. Reuter
• CH 7: Understanding the growth and dynamics of grahpene flakes on liquid Cu
  J. S. Cingolani, M. Andersen, K. Reuter

Computational Biology and Biophysics

• BIO 3: Fibril-like conformation of Aβ42 monomer in water and interaction of D3-peptide with the Aβ42 monomer
  B. Barz, S. Nath
• BIO 4: Disinhibition and inhibition of HCN2 channel function by ligand binding to the cyclic nucleotide binding domain
  C. Pfleger, M. Bonus, B. Frieg, M. Kondapuram, T. Leypold, J. Kusch, K. Benndorf, H. Gohlke
• BIO 9: Mechanism of K+ coupling in the glutamate transporter family
  D. Kortzak, C. Alleva, D. Ewers, I. Weyand, J.-P. Machtens, C. Fahlke
• BIO 13: Optimizing Current Imaging Pipelines by Whole-Brain Dynamical Models
  O. V. Popovych, T. Manos, S. Diaz-Pier, F. Hoffstaedter, J. Schreiber, S.B. Eickhoff
• BIO 16: Quasi-two-dimensional diffusion of interacting protein monomers and dimers: a MPC simulation study
  Z. Tan, J. K. G. Dhont, V. Calandrini, G. Nägele

Earth and Environment

• MET 3: Overview of OpenGeoSys High-Performance-Computing Applications
  T. Fischer, J. Bathmann, L. Bilke, K. Yoshioka, D. Naumov, J. Struss, C. Chen, O. Kolditz
• MET 4: The Challenge of Small-Scale Turbulence in Planetary Boundary Layers
  K. Fodor, A. Haghshenas, B. Schulz, J. P. Mellado
• MET 6: The Chemical Lagrangian Model of the Stratosphere (CLaMS)
  J.-U. Grooß and the CLaMS team
• MET 7: A volcanic sulfur dioxide emission inventory from AIRS/Aqua satellite observations
  L. Hoffmann, S. Griessbach, Y. Heng, X. Wu
• MET 9: Cloud and Solar Power Prediction within the Helmholtz Analytics Framework
  D. Jerger, D. Todt, J. Berndt, H. Elbern, K. Krajsek
• MET 11: On the use of containers for machine learning and visualization workflows on JUWELS
  B. Gong, J. Vogelsang, A. Mozaffari, M. Schultz
• MET 12: Development of pan-European daily high-resolution soil moisture reanalysis dataset using parallel data assimilation system
  B. S. Naz, S. Kollet, H.-J. Hendricks Franssen, W. Kurtz
• MET 17: Efficient Uncertainty Estimation of Atmospheric Chemical Forecasts Due to Model Parameters
  A. Vogel, H. Elbern

Astrophysics

• A 2: Multidimensional hydrodynamic simulations of stars
  R. Andrassy , L. Horst, F. Röpke
• A 3: Dynamical Evolution of Dense Star Clusters with and without central black holes
  B. Avramov, B. Kayastha, A. Just, R. Spurzem, P. Berczik, Y. Meiron & Silk Road Project Team in Beijing and Heidelberg
• A 5: Growth of Seed Black Holes in Galactic Nuclei
  F. Rizzuto, R. Spurzem, T. Naab , M. Giersz, A. Leveque, J. P. Ostriker, N. Stone, M. Rampp, P. Berczik

Computer Science and Numerical Mathematics

• INF 1: Parallel interior-point solver for large-scale doubly-bordered linear energy system models
  T. Breuer, M. Bussieck, K.-K. Cao, F. Fiand, H. C. Gils, A. Gleixner, D. Khabi, N.-C. Kempke, T. Koch, D. Rehfeldt, M. Wetzel
• INF 5: Massively Parallel Multigrid with Direct Coarse Grid Solvers
  H.-P. Bunge, M. Huber, N. Kohl, P. Leleux, M. Mohr, U. Rüde, D. Thönnes, B. Wohlmuth
• INF 6: Quantum annealing with anneal path control and catalyst Hamiltonian
  V. Mehta, F. Jin, H. De Raedt, K. Michielsen
• INF 7: High Definition Simulation of Packed Bed Chromatography
  J. S. Rao, M. Behr, E. von Lieres
• INF 10: Mathematical Modelling for All-Solid-State Battery: Coordinate-Free Structural Tensor
  T. Vo
• INF 11: Supercomputer simulations of crosstalk in transmon quantum computers
  D. Willsch, M. Willsch, F. Jin, H. De Raedt, K. Michielsen
• INF 13: Performance Optimisation & Productivity (POP) CoE JSC highlights
  M. Knobloch, M. Schlütter, B. Wylie, I. Zhukov

Programme

Thursday, 27 February 2020

Friday, 28 February 2020

Organising Committee

• Marcus Müller
• Kurt Binder
• Alexander Trautmann
• Martina Kamps