International Winter School on Electronic Structure Calculations

Press article of the university (German)

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

ORCA (https://orcaforum.kofo.mpg.de),
CP-PAW (http://www2.pt.tu-clausthal.de/atp/index.html) and
CP2K (https://www.cp2k.org) will be used in the tutorials.

Date and Location

Date: 10-14 Febrary 2020
Place: Paderborn University, L 3.204, map

Registration

Please use our web form to register as a participant.
In case of questions or problems please contact robert.schade@uni-paderborn.de.
Participation in the school is free of charge for members of universities and governmental research institutions. In other cases please contact robert.schade@uni-paderborn.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.

Programm

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
	19:00	Social dinner (self paid)
		restaurant: https://bono-gastronomie.de/deutsches-haus/
		menu: https://bono-gastronomie.de/wp-content/uploads/2019/12/DeutschesHaus_Speisekarte_NEU_10_12_19.pdf
		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

Accomodation

Travel advice and suggestions for accomodation can be found at https://pc2.uni-paderborn.de/about-pc2/how-to-reach-us/travel-advice/. Participants have to book their accommodation themselves.