Advanced Research in Quantum Chemistry and Solid State Physics with ORCA, CP2K, TRAVIS, and CP-PAW

Apr 7, 2022, 9:00 AM → Apr 8, 2022, 5:00 PM Europe/Berlin

Zoom (online)

In this two-day event experts and developers of four quantum chemistry and solid-state theory codes will present techniques for advanced calculations with their codes, discuss trips and tricks, and show demonstrations. 

• ORCA: Frank Nesse et al., Max-Planck Institut für Kohlenforschung
  
• CP2K:
  • Jürg Hutter, University of Zurich
  • Thomas D. Kühne, Paderborn University
  • Hossam Elgabarty, Paderborn University
  • Marcella Iannuzzi, University of Zurich
    
• TRAVIS: Martin Brehm, Martin-Luther-Universität Halle-Wittenberg
  
• CP-PAW: Peter E. Blöchl, Clausthal University of Technology
  

Please register below to receive the login information for the virtual event.

• Schedule (preliminary)
• Registration

There is no participation fee for academic participants.

This event is organized by the Paderborn Center for Parallel Computing (PC2) which is a national high-performance computing center (NHR) in Germany. PC2 offers computing resources and supports researchers with their computational needs, method/code development, and community building.

 

 

Thursday, April 7

Welcome

1 Welcome

Speaker: Dr Robert Schade (Paderborn Center for Parallel Computing)

ORCA

2 The SHARK approach to molecular integrals

Speaker: Prof. Neese Frank (Max-Planck Institut für Kohlenforschung)

3 Quantum chemistry and present day hardware

Speaker: Dr Frank Wennmohs (Max-Planck Institut für Kohlenforschung )

10:05 AM Break

4 Transition metals and Wavefunction Approaches

Speaker: Prof. Frank Neese (Max-Planck Institut für Kohlenforschung )

5 Multilevel and Multiscale approaches

Speaker: Dr Christoph Riplinger (Max-Planck Institut für Kohlenforschung )

6 Applications to complex systems

Speaker: Dr Dimitrios Pantazis (Max-Planck Institut für Kohlenforschung )

7 Q+A

Speaker: Dr Frank Neese (Max-Planck Institut für Kohlenforschung )

CP2K

8 GPW/GAPW

Speaker: Prof. Jürg Hutter (University of Zurich)

9 Ab-Initio Molecular Dynamics & Orbital Transformations

Speaker: Prof. Thomas D. Kühne (Paderborn University)

2:45 PM Break

10 NMR/EPR

Speaker: Dr Hossam Elgabarty (Paderborn University)

11 EXAFS

Speaker: Dr Marcella Iannuzzi (University of Zurich)

12 Q&A

Speaker: All

Friday, April 8

CP-PAW

13 Introduction to the CP-PAW code

Speaker: Prof. Peter Bloechl

14 Basics of the Projector augmented wave method

Speaker: Prof. Peter Bloechl

10:00 AM Break

15 Application to Manganites and PBE0r functional

Speaker: Prof. Peter Bloechl

16 Application of Ab-Initio Molecular Dynamics to Solvation of Mn-Ions

Speaker: Mr Lukas Rump

17 Q & A

Speakers: Mr Lukas Rump, Prof. Peter Bloechl

TRAVIS

18 Theory of Spectra Calculations

Speaker: Dr Martin Brehm (Martin-Luther-Universität Halle-Wittenberg)

19 Dicsussion and Questions

Speaker: Dr Martin Brehm (Martin-Luther-Universität Halle-Wittenberg)

20 Introduction to TRAVIS

Speaker: Dr Martin Brehm (Martin-Luther-Universität Halle-Wittenberg)

3:00 PM Break

21 Calculation of Spectra with TRAVIS

Speaker: Dr Martin Brehm (Martin-Luther-Universität Halle-Wittenberg)

22 Discussion and Questions

Speaker: Dr Martin Brehm (Martin-Luther-Universität Halle-Wittenberg)