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.


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.


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.



19:00Get-together and tour around the PC² facilities


09:00–10:30AIMD/NQE: Thomas D. Kühne, Paderborn University
11:00–12:30GPW: Jürg Hutter, University of Zurich
14:00–17:00Tutorial: DFT-based AIMD and PIMD (Thomas D. Kühne, Deepak Ojha, Hossam Elgabarty), Download Input Data


09:00–10:30GAPW incl. NEXAFS & NMR: Marcella Iannuzzi, University of Zurich
11:00–12:30Implicit Solvent Methods / DFT+U: Matthias Krack, Paul Scherrer Institute
14:00–17:00Tutorial: AIMD-XAS & NMR (M. Iannuzzi, Hossam Elgabarty, Sudhir Sahoo), Download Input Data
EveningDinner incl. guided city tour


09:00–10:30ALMO: Rustam Khaliullin, McGill University
11:00–12:30IR/Raman/VCD/ROA: M. Brehm, Martin Luther University Halle-Wittenberg
13:30–16:30Tutorial: Vibrational Spectroscopy with TRAVIS (M. Brehm, Deepak Ojha, Andres Henao), Download Input Data
business-card image

Michaela Kemper

Paderborn Center for Parallel Computing (PC2)


E-Mail schreiben +49 5251 60-1735