CP2K User Tutorial: "Computational Spectroscopy"
On August 27–29, 2018, a 3-day CP2K user tutorial with the topic "Computational Spectroscopy" will be held at the Paderborn Center for Parallel Computing (PC²).
Topics covered within these three days include:
- Gaussian Plane Wave (GPW) and Gaussian Augmented Plane Wave (GAPW) methods
- Ab-initio Molecular Dynamics (AIMD) & Nuclear Quantum Effects (NQE)
- NEXAFS, NMR & Vibrational Spectroscopy (IR, Raman, VCD, ROA)
- Absolutely Localized Molecular Orbitals (ALMO)
- Implicit Solvent Methods & DFT + U
We invite participants who already arrive on Sunday 26, to a get-together and a tour around the compute facilities of PC² with Prof. Christian Plessl, Chairman and Managing Director of the PC².
Requirements
Participation in the tutorial is free of charge. Participants will work with their own notebooks, so bringing a notebook to the tutorial is mandatory. All required software is installed on our cluster and can be used by all participants.
Location
The workshop and the Sunday evening reception will be held in building O in room O1.224. The address of the building is Pohlweg 51, 33098 Paderborn. The building is located right at the intersection of Mersinweg and Pohlweg, see here for detailed travel instructions.
Program
Sunday
| 19:00 | Get-together and tour around the PC² facilities |
Monday
| 09:00–10:30 | AIMD/NQE: Thomas D. Kühne, Paderborn University |
| 11:00–12:30 | GPW: Jürg Hutter, University of Zurich |
| 14:00–17:00 | Tutorial: DFT-based AIMD and PIMD (Thomas D. Kühne, Deepak Ojha, Hossam Elgabarty), Download Input Data |
Tuesday
| 09:00–10:30 | GAPW incl. NEXAFS & NMR: Marcella Iannuzzi, University of Zurich |
| 11:00–12:30 | Implicit Solvent Methods / DFT+U: Matthias Krack, Paul Scherrer Institute |
| 14:00–17:00 | Tutorial: AIMD-XAS & NMR (M. Iannuzzi, Hossam Elgabarty, Sudhir Sahoo), Download Input Data |
| Evening | Dinner incl. guided city tour |
Wednesday
| 09:00–10:30 | ALMO: Rustam Khaliullin, McGill University |
| 11:00–12:30 | IR/Raman/VCD/ROA: M. Brehm, Martin Luther University Halle-Wittenberg |
| 13:30–16:30 | Tutorial: Vibrational Spectroscopy with TRAVIS (M. Brehm, Deepak Ojha, Andres Henao), Download Input Data |
