RTG 2455 Benchmark experiments for numerical quantum chemistry

RTG 2455 Benchmark experiments for numerical quantum chemistry

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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 proposed research training group (RTG) “Benchmark Experiments for Numerical Quantum Chemistry” (BENCh) will establish a high-level research programme aiming to provide landmark experiments for quantum chemical methods benchmarking. The students under the programme 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 from gas phase spectrometry, molecular beam techniques, molecular magnetism to X-ray diffraction.
The qualification programme will bear a strong focus on:

• developing a benchmark philosophy in the students – special seminars on quantum mechanical methods, good scientific practice, error analysis and data management.

• 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.

• 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.


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