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Data Center Building O Show image information

Data Center Building O

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.

Preliminary Program

Sunday

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

Monday

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)

Tuesday

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

Wednesday

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.

Contact

Michaela Kemper

Paderborn Center for Parallel Computing (PC2)

Administrative assistant

Michaela Kemper
Phone:
+49 5251 60-1735
Fax:
+49 5251 60-1714
Office:
O2.164

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