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Data Center Building O Show image information

Data Center Building O

International Winter School on Electronic Structure Calculations

Press article of the university (German)

Press article of PC² (English)

Paderborn Center for Parallel Computing (PC²)  and the Dynamics of Condensed Matter Group of Paderborn University are organizing a winter school on electronic structure calculations. In this school, you will learn how to perform efficient electronic structure calculations as well as ab-initio molecular dynamics calculations for molecules and solids.

The school contains lectures from experts in the corresponding methods and codes as well as hands-on tutorials.

The three codes

Date and Location

  • Date: 10-14 Febrary 2020

  • Place: Paderborn University, L 3.204, map


  • Please use our web form to register as a participant.
  • In case of questions or problems please contact robert.schade(at)uni-paderborn(dot)de.
  • Participation in the school is free of charge for members of universities and governmental research institutions. In other cases please contact robert.schade(at)uni-paderborn(dot)de.
  • Please note, that we have no funding available to support participants with their travel and accommodation expenses.
  • Please note, that in order to participate in the hands-on tutorials, you need to bring a laptop (Windows, Linux, MacOS,...) with a working wifi connection and a webbrowser (Chrome, Firefox,...). In case you have no access to the Eduroam-network, we also have a dedicated wifi network for the winter school. Nothing has to be installed on your laptop because the calculations will be performed on our cluster systems.


Monday  13:00-13:30      Introduction and Welcome address
    Prof. Dr. Christian Plessl, Director and Chairman PC2 management board, Paderborn University
  13:30-15:00 Introduction to Quantum Chemistry Methods (DFT,CC,...)  (Frank Neese)
    Prof. Dr. Frank Neese, Molecular Theory and Spectroscopy, Max-Planck-Institut für Kohlenforschung
  15:30-17:00 Introduction to Ab-initio Molecular Dynamics
    Prof. Dr. Thomas D. Kühne, Dynamics of Condensed Matter, Paderborn University
Tuesday 9:00-12:00 Computational Chemistry with ORCA  (Part 1, Part 2, Part 3)

Part 1: Dr. Ragnar Björnsson, Max-Planck-Institut für chemische Energiekonversion


Part 2: Dr. Dimitrios Pantazis, Max-Planck-Institut für Kohlenforschung


Part 3: Dr. Giovanni Bistoni, Max-Planck-Institut für Kohlenforschung

  13:30-14:00 Tutorial on use of PC² cluster systems
    Dr. Robert Schade, Scientific Advisor, PC2, Paderborn University
  14:00-18:00 Tutorial ORCA
    Dr. Frank Wennmohs, ORCA, Max-Planck-Institut für Kohlenforschung
Wednesday 9:00-12:00 Electronic Structure of Solids with CP-PAW: K-points, Plane Waves,...
    Prof. Dr. Peter E. Blöchl, Institute of Theoretical Physics, Clausthal University of Technology
  13:30-18:00 Tutorial CP-PAW
    Dr. Robert Schade, Scientific Advisor, PC2, Paderborn University
  17:30-18:30 Poster session
Thursday 9:00-12:00 Electronic structure calculations with CP2K
    Prof. Dr. Thomas D. Kühne, Dynamics of Condensed Matter, Paderborn University
  13:30-18:00 Tutorial CP2K

Dr. Hossam Elgabarty, Dynamics of Condensed Matter, Paderborn University


Social dinner (self paid)




Location: Kisau 9, Paderborn, map


How to get there:



by foot: approx. 30 minutes (2.5 km, through the historical city center of Paderborn)

    by bus: Uni/Südring to Rathhausplatz with bus 9 or bus 4, then 500 meters walk
Friday 9:00-13:00 AIMD with ORCA, Vibrational Spectroscopy with CP2k and TRAVIS plus tutorial
    Dr. Martin Brehm, Theoretical Chemistry, Martin-Luther-Universität Halle-Wittenberg



Travel advice and suggestions for accomodation can be found at Participants have to book their accommodation themselves.


Prof. Dr. Thomas Kühne

Theoretical Chemistry - Research Group Kühne

Lehrstuhlinhaber - Dynamics of Condensed Matter

Thomas Kühne
+49 5251 60-5726

Dr. Robert Schade

Paderborn Center for Parallel Computing (PC2)

Scientific Advisor Theoretical Physics/Chemistry

Robert Schade
+49 5251 60-1738

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