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Data Center Building O Show image information

Data Center Building O

| PC2

CP2K User Tutorial on Computational Spectroscopy

The Dynamics of Condensed Matter Research Group (Prof. Thomas D. Kühne) and the Paderborn Center for Parallel Computing are co-organizing a users tutorial on Computational Spectroscopy with CP2K.

The tutorial addresses beginners and practitioners and will cover the following topics:

  • Gaussian Plane Wave (GPW) and Gaussian Augmented Plane Wave (GAPW) methods
  • Ab-initio Molecular Dynamics & Nuclear Quantum Effects
  • NEXAFS, NMR & Vibrational Spectroscopy (IR, Raman, VCD, ROA)
  • Absolutely Localized Molecular Orbitals (ALMO)
  • Implicit Solvent Methods & DFT+U

The tutorial will be held on August 27-29th at Paderborn University, Germany. Attendance is free of charge but participants must cover their own travel and accommodation costs. For more detailed information and to register go to:

  https://pc2.uni-paderborn.de/teaching/trainings/cp2k-tutorial/

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