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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.

Preliminary Program


19:30Get-together and tour around the PC² facilities


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


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)
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
13:30–16:30Vibrational Spectroscopy with TRAVIS (M. Brehm, Deepak Ojha, Andres Henao)

Registration (Closed)

The tutorial is fully booked and registration was closed. However, you can still put your name on a waiting list for the case that seats become available again. To do so, please write to Prof. Dr. Thomas Kühne.


Michaela Kemper

Paderborn Center for Parallel Computing (PC2)


Michaela Kemper
+49 5251 60-1735
+49 5251 60-1714

Die Universität der Informationsgesellschaft