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

9:00 AM → 9:15 AM Welcome

9:00 AM Welcome

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

9:15 AM → 12:25 PM ORCA

9:15 AM The SHARK approach to molecular integrals

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

9:45 AM Quantum chemistry and present day hardware

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

10:05 AM Break

10:15 AM Transition metals and Wavefunction Approaches

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

10:35 AM Multilevel and Multiscale approaches

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

11:05 AM Applications to complex systems

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

11:35 AM Q+A

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

1:30 PM → 5:00 PM CP2K

1:30 PM GPW/GAPW

Speaker: Prof. Jürg Hutter (University of Zurich)

2:00 PM Ab-Initio Molecular Dynamics & Orbital Transformations

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

2:45 PM Break

3:00 PM NMR/EPR

Speaker: Dr Hossam Elgabarty (Paderborn University)

3:45 PM EXAFS

Speaker: Dr Marcella Iannuzzi (University of Zurich)

4:30 PM Q&A

Speaker: All

Friday, April 8

9:00 AM → 12:00 PM CP-PAW

9:00 AM Introduction to the CP-PAW code

Speaker: Prof. Peter Bloechl

9:15 AM Basics of the Projector augmented wave method

Speaker: Prof. Peter Bloechl

10:00 AM Break

10:15 AM Application to Manganites and PBE0r functional

Speaker: Prof. Peter Bloechl

11:00 AM Application of Ab-Initio Molecular Dynamics to Solvation of Mn-Ions

Speaker: Mr Lukas Rump

11:45 AM Q & A

Speakers: Mr Lukas Rump, Prof. Peter Bloechl

1:30 PM → 5:00 PM TRAVIS

1:30 PM Theory of Spectra Calculations

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

2:15 PM Dicsussion and Questions

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

2:30 PM Introduction to TRAVIS

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

3:00 PM Break

3:15 PM Calculation of Spectra with TRAVIS

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

4:00 PM Discussion and Questions

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