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.
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.
|19:30||Get-together and tour around the PC² facilities|
|09:00–10:30||GPW: Jürg Hutter, University of Zurich|
|11:00–12:30||AIMD/NQE: Thomas D. Kühne, Paderborn University|
|14:00–17:00||Tutorial: DFT-based PIMD with i-Pi (Thomas D. Kühne, Deepak Ojha, Hossam Elgabarty)|
|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)|
|Evening||Dinner incl. guided city tour|
|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||Vibrational Spectroscopy with TRAVIS (M. Brehm, Deepak Ojha, Andres Henao)|