Increasingly, cutting edge molecular science has come to rely on large-scale international and interdisciplinary collaboration, shared infrastructure, and large multi-user facilities such as space telescopes and massively parallel supercomputers. These efforts, in turn, lead to massive amounts of data, which must be stored and distributed effectively to end users. However, this is not enough. It is also necessary to interpret the data properly, to characterize its various sources in terms of quality and self-consistency, and to standardize the formats used for its storage and presentation. Furthermore, each of the various user communities must have the tools necessary to easily and efficiently extract the information from the data that is most relevant for their them—and perhaps even direct access to the tools used to generate such data in the first place.

This workshop will address rovibrational molecular spectroscopy, and its myriad worldwide practitioners and beneficiaries.  We hope to better integrate and standardize rovibrational molecular spectroscopy codes, so as to broaden their capabilities and extend their use across the various existing user communities.  Specifically, we hope to develop a common syntax for rovibrational spectroscopy calculations, e.g., through the use of common file formats for both input (coordinate systems, basis sets, etc.) and output (rovibrational energy levels and wavefunctions, etc.). Once the new standards are adopted (and hopefully improved) by the rovibrational spectroscopy user communities, we will seek to incorporate a broader range of molecular quantum dynamics codes into the fold (both those developed by the PI/co-PIs themselves, as well as other code developers)—e.g., to compute absorption intensities, resonances, reactive scattering cross sections, wavepacket dynamics, etc.

Participants

• Alexey Akimov (SUNY Buffalo)
• Ahmed Al Refaie (University College London)
• Millard Alexander (U. Maryland)
• Dmitri Babikov (Marquette U.)
• Peter Bernath (Old Dominion U.)
• Kristie Boering (U.C. Berkeley)
• Joel Bowman (Emory U.)
• Bastiaan Braams (CWI, Netherlands)
• Matthew Braunstein (Spectral Sciences, Inc.)
• Daniel Crawford (MolSSI/Virginia Tech)
• Richard Dawes (Missouri S&T)
• Brian Drouin (NASA JPL)
• Marie-Lise Dubernet (Observatoire de Paris, France)
• Csaba Fabri (Eötvös Loránd U., Hungary)
• Evelyn Goldfield (NSF)
• Iouli Gordon (Harvard Smithsonian Center for Astrophysics)
• Lauri Halonen (U. Helsinki, Finland)
• Christian Hill (IAEA, Austria)
• Brian Kendrick (Los Alamos National Laboratories)
• Anne McCoy (U. Washington)
• Bill Poirier (Texas Tech U.)
• Janos Sarka (Texas Tech U.)
• John Stanton (U. Florida)
• Jonathan Tennyson (University College London, UK)
• Edward Valeev (Virginia Tech)
• Xiaogang Wang (Queens U. Kingston, Canada)
• Sergey Yurchenko (University College London, UK)

Tentative Program

Wednesday, November 13

• 7:00-9:00 PM:  Reception, Zeppoli’s Restaurant

Thursday, November 14

• 8:45 AM:  Virginia Tech bus from Hyatt Place Hotel to  MolSSI HQ
• 9 AM-Noon:  Overview Talks
• Noon-1:30 PM:  Lunch (delivered on site)
• 1:30-5:00 PM:  “Lightning Talks”
• 5:00 PM:  Virginia Tech bus from MolSSI HQ to Hyatt Place Hotel
• 7:00 PM:  Preston’s Restaurant, The Inn at Virginia Tech

Friday, November 15

• 8:45 AM:  Virginia Tech bus from Hyatt Place Hotel to  MolSSI HQ
• 9 AM-Noon:  Breakout Discussions
• Noon-1:30 PM:  Lunch (delivered on site)
• 1:30-2:45 PM:  Breakout Discussion Summaries and Concluding Remarks
• 3:00 PM: Virginia Tech bus from MolSSI HQ to Hyatt Place Hotel
• 6:00 PM:  Zeppoli’s Restaurant

Overview Talks and Speakers

• Jonathan Tennyson:  “Rovibrational Molecular Spectroscopy, Line Lists, and Spectroscopic Databases/Information Systems”
• Alexey Akimov: “Overview of Quantum Dynamics Codes on the Market”
• Brian Drouin:  “Experimental Perspectives”
• T. Daniel Crawford:  “Best Practices for Scientific Software Development and Standards in Molecular Science”