NHR Atomistic Simulation Center Inauguration Symposium 2021
Dear Symposium participant,
with this short note we want to cordially thank you for your interest and participation in the Inauguration Symposium of the NHR Atomistic Simulation Center (ASC)!
We were excited to see so many people register for the meeting. Although in the era of Zoom hopping on and off a conference has become common, we are very happy to report that up to 130 participants attended the scientific sessions.
Thus many thanks to you for making our virtual symposium such a success!
A recording of the following presentations is freely accessible:
- Felix Höfling – “GPU-powered molecular dynamics simulations of liquids“
- Petra Imhof – “The Atomistic Simulation Center in Paderborn-Erlangen-Berlin“
- Thomas Kühne – “Very large scale simulations using the non-orthogonal local submatrix method“
- Gero Schmidt – “Understanding Phase Transitions in Quasi-1D Systems“
- Gerhard Wellein – “Nationales Hochleistungsrechnen – NHR-Alliance“
The following presentations will be available soon (password protected):
- Ralf Drautz – “Atomic cluster expansion for bridging from electrons to materials properties“
- Holger Gohlke – “Structure-based computational enzyme engineering“
- Andreas Görling – “Chemical accuracy with σ-functionals for the Kohn-Sham correlation energy“
- Frauke Gräter – “Towards reactive Molecular Dynamics simulations: learning barriers“
- Bettina Keller – “Molecules move! Disentangling complex molecular dynamics and their function“
- Ulrich Kleinekathöfer – “Transport in biomolecular systems: On light harvesting and nanopores“
- Christian Ochsenfeld – “Linear-scaling methods for solving the Schrödinger equation of complex systems“
- Christian Plessl – “Towards Exascale Computing for Atomistic Simulations with GPUs“
- Peter Saalfrank – “Photochemistry and Spectroscopy of Molecules at Surfaces: Insights from Ab Initio Molecular Dynamics“
- Ana S. Smith – “Multiscale modeling of SILP catalysis“
If you are interested in using the NHR resources for your scientific projects, see the following links for more information
NHR@PC2: https://pc2.uni-paderborn.de/go/hpc-proposal
NHR@FAU: https://hpc.fau.de/nhr-vormerkliste
NHR@ZIB: https://www.hlrn.de/nutzungsportal
Note: A central NHR portal to apply for computational resources is to be set up in the first quarter of 2022.
We are looking forward to seeing you again at NHR!
The NHR@FAU organisation team
Here comes the original symposium announcement:
We cordially invite you to the NHR Atomistic Simulation Center (ASC) Inauguration Symposium 2021, taking place online 26-27 October 2021
Please use the following link to register for the meeting (there is no conference fee!). Last chance to register is Sunday October 24th, 11:59 pm.
The Atomistic Simulation Center (ASC) is a collaboration between the three National High Performance Computing (NHR) centers Paderborn (PC2), Erlangen (NHR@FAU), and Berlin (NHR@ZIB), providing their combined multifaceted expertise on atomistic simulations.
The inauguration symposium celebrates the initiation of the ASC collaboration via a selected compilation of scientifically exciting
talks from all areae of ASC-expertise. An overview of the symposium (including a list of invited speakers and a session schedule) can be found on our announcement flyer, which is available for download as PDF file (A3 landscape).
The detailed speaker schedule for the symposium is available here (and will be updated continuously):
Please use the following link to register for the meeting (until Sunday October 24th, 11:59 pm). There is no conference fee, we just need a list of participants to keep you informed about important updates and to provide the necessary ZOOM link. If you have any questions, contact us via nhr-simlab-contact@lists.fau.de!
We are looking forward to meeting you online!
The NHR@FAU organisation team