GRK 2455:  BENCh - Benchmark Experiments for Numerical Quantum Chemistry

• Subject Area: Physical Chemistry ; Chemical Solid State and Surface Research ; Molecular Chemistry
• Term: since 2019
• Website: Homepage
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 389479699

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. We believe that an important contribution can be attained by generating benchmark data and frontier experimental evidence. Furthermore, we see it as essential for the future researchers in the field to grow in close contact with both sides of this experience, aided by critical thinking and interdisciplinary education. The research training group (RTG) “Benchmark Experiments for Numerical Quantum Chemistry” (BENCh) provides a high-level research programme aiming to develop landmark experiments for quantum chemical methods benchmarking. The students under the program will benefit from a wide variety of lab techniques and theoretical support, in order to conceive and execute challenging experiments towards the limits of measurement accuracy in each specific field, and/or enabling data gathering in diverse chemical systems/phenomena. The topics will span topics such as gas phase spectroscopy/spectrometry, synthesis, molecular beam techniques and X-ray diffraction. The qualification program will bear a strong focus on: a) developing a benchmark philosophy in the students – special seminars on quantum mechanical methods, good scientific practice, error analysis and data management. b) building bridges to the theory community at a national and international level – students will be involved in organizing special workshops and blind test challenges aimed at the participation of external groups. c) combination of different approaches to deal with complex systems – each student will receive training in both experimental and theoretical methodologies. The combination of different experimental methods will also be fostered.

• DFG Programme: Research Training Groups
• Applicant Institution: Georg-August-Universität Göttingen
• Participating Institution: Max-Planck-Institut für Multidisziplinäre Naturwissenschaften
• Spokesperson: Professor Dr. Ricardo Mata
• Participating Researchers: Professor Dr. Manuel Alcarazo Velasco; Professorin Dr. Marina Bennati; Professor Dr. Konrad Koszinowski; Professor Dr. Daniel A. Obenchain; Professor Dr. Sven Schneider; Professorin Dr. Inke Siewert; Professorin Dr. Nadja Anita Simeth-Crespi; Professor Dr. Dietmar Stalke; Professor Dr. Martin Suhm; Professor Dr. Alec Michael Wodtke