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TROVE [Theoretical RO-Vibrational Energies] is a variational package for the first-principles calculations of ro-vibrational energy levels and spectra of small polyatomic molecules. The philosophy behind TROVE is to provide black-box methods covering many important aspects of rovibrational spectroscopy, from super-accurate energy levels and complete spectroscopic line lists for elevated temperatures to quantum nuclear dynamics in the presence of external electromagnetic fields.
The workshop is addressed to developers of TROVE, and it is intended to bring together TROVE and closely related program contributors and potential TROVE “customers” to provide a forum for focused discussion on new research topics and trends and relevant theory/program development, as well as to foster active discussion on some issues related to TROVE project organisation and code dissemination.

Meeting summary

... to come (+ photo)

Participating Institutions

  • University College London, UK
  • Center for Free-Electron Laser Science - CFEL, Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany
  • Bergische Universität Wuppertal, Germany
  • Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany

Meeting Location

CFEL/DESY seminar room O2.068Campus DESY map.

Directions:

Agenda

Tuesday, Feb 21

  • 12:00–13:00: Arrival and lunch in DESY canteen
  • 13:00–14:00: Sergei Yurchenko, “TROVE: new features and future developments”
  • 14:00–14:30: Katy Chubb, "Variational calculations for linear molecules, acetylene"
  • 14:30–14:45: Coffee Break
  • 14:45–15:15: Barry Mant, "New developments in TROVE for large molecules"
  • 15:15–16:00: Break and travel to XFEL. Public transport: Bus No. 1 from “Zum Hünnengrab” to “Schenefelder Holt”, walk to XFEL Schenefeld, Holzkoppel 4
  • 16:00–18:00: XFEL tour. Meet Nicole Biedermann in Foyer (Nicole: nicole.biedermann@desy.de, tel +49-40-8998-6753)
  • 18:00–... : Dinner

Wednesday, Feb 22

  •  9:30–10:00: Emil Zak, "TROVE goes non Born-Oppenheimer"
  • 10:00–10:45: Per Jensen, “Towards higher rotational excitation: TROVE goes semi-classical”
  • 10:45–11:15: Jochen Küpper, “Research in CFEL and CMI group”
  • 11:15–11:30: Coffee Break, Group photo in front of CFEL
  • 11:30–12:00: Phil Coles, "Ammonia, keep pushing forward"
  • 12:00–12:30: Pavlo Dral, “Reliable Machine Learning for Calculations of Potential Energy Surfaces”
  • 12:30–13:00: Andrey Yachmenev, “RichMol: a general approach to rotations-vibrations in external electric fields”
  • 13:00–14:00: Lunch in DESY canteen or CFEL cafeteria
  • 14:00–17:00: DESY tour. Meet Philipp Amstutz in room 1b in building 1 (meeting point foyer at PR-department)
  • 17:00–18:00: Round table, group discussion
  • 18:00-... : Dinner

Thursday, Feb 23

  • 10:00–11:00: FLASH tourMeet Stephan Klumpp at CFEL foyer at 10am



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