International Bunsen Discussion Meeting

“Benchmark Experiments for Numerical Quantum Chemistry”

Date: 29th-31st March 2022
Location: Alte Mensa, Göttingen

Numerical quantum methods play a central role in chemical research today, with an increasing number of scientific and technological advances relying on model predictions or added theory support. Therefore, it is a general goal of the whole chemistry community to improve the predictive power of such approaches. The DFG Research Training Group 2455 “Benchmark Experiments for Numerical Quantum Chemistry” in Göttingen established a research program aiming to provide landmark experiments for quantum chemical methods benchmarking and to enable such development in a variety of research areas. These include fields traditionally akin to theory, such as gas phase spectroscopy and mass spectrometry, as well as crystal structure determination. However, the push is also to expand into new areas where benchmark data is less common or accessible, such as solution thermochemistry and reactivity at surfaces.
The topic allows for a wide coverage of not only physical chemistry but also bordering disciplines. It offers a unique exchange venue for experimental groups focusing on method development, synthetic chemists providing access to appropriate model systems, and a comparable number of theory groups eager to rigorously test their approaches against experiment. Different benchmark strategies from data repositories for homologous compound series over extensive curated databases to blind challenges with training and test phases shall be discussed. Common standards for supplementary material in publications, for digital documentation and for metadata have to be developed, also in the context of the new consortia of the national research data infrastructure (NFDI) supported by the DFG.

There will be ample opportunity for contributed talks (up to 20) and also poster presentations (up to 30), by local, national and international research groups in the field. We therefore encourage interested experimentalists and theoreticians to mark the date for participation. We plan for a nominal registration fee of 48 € covering the coffee breaks and administration.

Confirmed speakers

Bas de Bruin (Amsterdam University)
Milica Feldt (Münster University)
Carmen Herrmann (University of Hamburg)
Anna Hoser (University of Warsaw)
Edit Mátyus (Eötvös Loránd University)
Lam Nguyen (LISA)
Jacob Overgaard (Aarhus University)
Beate Paulus (FU Berlin)
Markus Reiher (ETH Zürich)
Jana Roithová (Radboud University)
Branko Ruscic (Argonne National Laboratory)
Swetlana Schauermann (Kiel University)
Anne Zehnacker-Rentien (ISMO)