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Kick-Off Meeting of Simulation Laboratory "Ab Initio Methods"

On 8 November 2013, the first workshop held by the JARA-HPC Simulation Laboratory "Ab Initio Methods in Chemistry and Physics" took place at JSC. The workshop was designed to introduce the SimLab to the local solid-state physics and quantum chemistry communities, bringing together 50 scientists from institutes within the Jülich Aachen Research Alliance (JARA). By sharing their work and scientific expertise, the participants established a platform defining opportunities for mutual collaboration and prioritization of the SimLab's activities. Short informal talks were given by speakers from each of the main participating partner institutes and cross-sectional groups, followed by extended constructive discussions between the speakers and the audience.

The new simulation laboratory will provide expertise in the field of ab initio simulations for physics, chemistry, nanoscience and materials science with a special focus on high-performance computing on the Jülich supercomputer facilities. It will also act as a high-level support structure in dedicated projects and will host research projects dealing with fundamental aspects of code development, optimization and performance improvement.

Current activities focus on algorithm development and application, leading to a wide variety of research projects: including the development of eigensolvers for density functional theory (DFT) codes, study of thermal properties of material interfaces, fast tensor contraction kernels applied to quantum chemistry, and benchmarking of DFT codes.
(Contact: Dr. Edoardo Di Napoli,