Advancing atomic modelling in Munich: Sylvia Kortüm, David Egger, Patrick Rinke, Julija Zavadlav, Alessio Gagliardi, Stephan Günnemann (from left to right) at the opening ceremony of the Advanced Modeling Center at TUM (Photo: e-conversion).

Atomistic modeling of molecules and materials is a booming field and enables new technologies. The impact of atomistic modeling has been accelerated in recent years through artificial intelligence (AI) and machine learning (ML), allowing more realistic and industry-ready studies. The Atomistic Modeling Center (AMC), founded on 24 June 2024, strongly focuses on data science, AI, and ML and will leverage new types of interdisciplinary research at TU Munich (TUM).

Under the umbrella of the Munich Date Science Institute (MDSI), TUM has founded the Atomistic Modeling Center (AMC). The board of directors, Prof. David Egger, Prof. Alessio Gagliardi, Prof. Patrick Rinke, and Prof. Julija Zavadlav, officially signed the rules of procedure on 24 June 2024. Prof. David Egger, executive director of the new Atomistic Modeling Center, emphasized: “The AMC is an interdisciplinary center that will bring together scientists with different backgrounds for important future initiatives in the field of atomistic modeling.” The Atomistic Modeling Center will further enhance the connections among the MDSI, the natural, the engineering and the computer sciences and bridge the MSDI with clusters of excellence such as e-conversion.

Interdisciplinary and collaboration are key

Atomistic modeling bridges quantum mechanics, multi-scale/multi-physics modeling, machine learning, and artificial intelligence, making the AMC a centerpiece and incubator of new research lines at TUM. Through the microscopic insight atomistic modeling provides into molecules and materials, AMC facilitates technological developments in core research areas at TUM, such as sustainable energy conversion, quantum materials or drug discovery. AMC develops new atomistic modeling approaches that include data-driven and statistical methods as well as their exploitation in various significant research initiatives at TUM.

“This new initiative on atomistic modeling at TUM provides a great opportunity to fertilize highly interdisciplinary research work across its schools and establish closer links to industry partners providing a unified scope and agenda for collaborative research,” so Egger, and director Prof. Alessio Gagliardi added: “The AMC will bring together expertise from different fields in atomistic simulations to connect fundamental research and methods development with applications in material science.”

The AMC core members are affiliated with the TUM School of Natural Sciences, the TUM School of Computation, Information and Technology, and the TUM School of Engineering and Design. “The Atomistic Modeling Center will establish atomistic modeling expertise at TUM and facilitate interdisciplinary collaborations across schools,” summarized AMC director Prof. Patrick Rinke.

Future technology with international impact

The Atomistic Modeling Center has an ideal starting position to become an internationally recognized center for atomistic modeling, further increasing TUM’s leading reputation in the natural, computer, data as well as the engineering sciences highlighted Prof. Stephan Günnemann, executive director of the MDSI: “With its bundled expertise in methods and applications in the field of atomistic modeling, the AMC will make Munich a center with international appeal.” Prof. Julija Zavadlav, the fourth AMC director, agreed. “The Atomistic Modeling Center will serve as a central hub for atomistic modeling at TUM, boosting future research and teaching activities in this field,” she said.