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

Europe/Berlin
Zoom (online)

Zoom

online

Description

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
      logo [CP2K Open Source Molecular Dynamics ]
  • TRAVIS: Martin Brehm, Martin-Luther-Universität Halle-Wittenberg
    TRAVIS Logo
  • CP-PAW: Peter E. Blöchl, Clausthal University of Technology

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

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 15m
        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 30m
        Speaker: Prof. Neese Frank (Max-Planck Institut für Kohlenforschung)
      • 9:45 AM
        Quantum chemistry and present day hardware 20m
        Speaker: Dr Frank Wennmohs (Max-Planck Institut für Kohlenforschung )
      • 10:05 AM
        Break 10m
      • 10:15 AM
        Transition metals and Wavefunction Approaches 20m
        Speaker: Prof. Frank Neese (Max-Planck Institut für Kohlenforschung )
      • 10:35 AM
        Multilevel and Multiscale approaches 30m
        Speaker: Dr Christoph Riplinger (Max-Planck Institut für Kohlenforschung )
      • 11:05 AM
        Applications to complex systems 30m
        Speaker: Dr Dimitrios Pantazis (Max-Planck Institut für Kohlenforschung )
      • 11:35 AM
        Q+A 30m
        Speaker: Dr Frank Neese (Max-Planck Institut für Kohlenforschung )
    • 1:30 PM 5:00 PM
      CP2K
      • 1:30 PM
        GPW/GAPW 30m
        Speaker: Prof. Jürg Hutter (University of Zurich)
      • 2:00 PM
        Ab-Initio Molecular Dynamics & Orbital Transformations 45m
        Speaker: Prof. Thomas D. Kühne (Paderborn University)
      • 2:45 PM
        Break 15m
      • 3:00 PM
        NMR/EPR 45m
        Speaker: Dr Hossam Elgabarty (Paderborn University)
      • 3:45 PM
        EXAFS 45m
        Speaker: Dr Marcella Iannuzzi (University of Zurich)
      • 4:30 PM
        Q&A 30m
        Speaker: All
    • 9:00 AM 12:00 PM
      CP-PAW
      • 9:00 AM
        Introduction to the CP-PAW code 15m
        Speaker: Prof. Peter Bloechl
      • 9:15 AM
        Basics of the Projector augmented wave method 45m
        Speaker: Prof. Peter Bloechl
      • 10:00 AM
        Break 15m
      • 10:15 AM
        Application to Manganites and PBE0r functional 45m
        Speaker: Prof. Peter Bloechl
      • 11:00 AM
        Application of Ab-Initio Molecular Dynamics to Solvation of Mn-Ions 45m
        Speaker: Mr Lukas Rump
      • 11:45 AM
        Q & A 15m
        Speakers: Mr Lukas Rump, Prof. Peter Bloechl
    • 1:30 PM 5:00 PM
      TRAVIS
      • 1:30 PM
        Theory of Spectra Calculations 45m
        Speaker: Dr Martin Brehm (Martin-Luther-Universität Halle-Wittenberg)
      • 2:15 PM
        Dicsussion and Questions 15m
        Speaker: Dr Martin Brehm (Martin-Luther-Universität Halle-Wittenberg)
      • 2:30 PM
        Introduction to TRAVIS 30m
        Speaker: Dr Martin Brehm (Martin-Luther-Universität Halle-Wittenberg)
      • 3:00 PM
        Break 15m
      • 3:15 PM
        Calculation of Spectra with TRAVIS 45m
        Speaker: Dr Martin Brehm (Martin-Luther-Universität Halle-Wittenberg)
      • 4:00 PM
        Discussion and Questions 15m
        Speaker: Dr Martin Brehm (Martin-Luther-Universität Halle-Wittenberg)