The landscape of quantum computing is witnessing an exciting new development as the German Federal Ministry of Education and Research (BMBF) initiates its emerging talent program, “Quantum Future.” This program aims to foster innovations by funding research into controlled quantum states of both individual and coupled systems. Among the early projects selected to kick off in January 2025 is the pioneering “qHPC-GREEN,” led by the ambitious junior research group leader Dr. Werner Dobrautz. Having established his team at the Center for Advanced Systems Understanding (CASUS) under the Helmholtz-Zentrum Dresden-Rossendorf (HZDR) in late 2024, Dr. Dobrautz’s focus centers on modeling quantum mechanical systems that play a crucial role in various biochemical and physical processes tied to pressing environmental and energy challenges.
The essence of the research funded by this grant revolves around catalysts, which significantly accelerate chemical reactions without undergoing any permanent change themselves. The significance of catalysts cannot be overstated as they form the backbone of producing a vast array of chemical and biochemical products today. There exists a substantial opportunity to innovate further in catalyst technology. Dr. Dobrautz’s newly formed junior research group, “AI4Quantum,” intends to delve into the mechanisms of specific biocatalysts—catalysts composed of the very molecules essential to life. His vision is clear: understanding these biocatalysts may lead to the development of new industrial catalysts that facilitate chemical reactions essential for more sustainable production processes, thereby contributing to environmental preservation.
In his research proposal, “Quantum-enhanced high-performance computing for the green energy transition,” Dr. Dobrautz aptly identifies the agricultural industry’s reliance on ammonium-based fertilizers as a primary area for improvement. While these fertilizers have historically boosted agricultural productivity, the energy-intensive processes required for their industrial manufacture pose considerable unsustainability challenges. As an alternative, biocatalytic conversion of hydrogen and nitrogen into ammonium through the enzyme nitrogenase presents a promising yet underexplored solution. However, the intricacies of this biocatalytic nitrogen fixation process are still shrouded in uncertainty, begging for the analytical power that quantum and high-performance computing can provide.
Addressing this complexity requires a comprehensive modeling of the underlying reactions. Traditional high-performance computing (HPC) has made tremendous strides but remains insufficient to unravel the complexity of quantum mechanical processes inherent to nitrogen fixation pathways. Dr. Dobrautz emphasizes that the systems involved here—a small quantum system consisting of fewer than 100 electrons and nuclei—are characterized by significant correlations and interactions. Such quantum systems demonstrate strong electronic correlations which standard approximations in quantum chemistry fail to accurately capture. Thus, moving beyond conventional methods becomes imperative.
The qHPC-GREEN project positions quantum computers (QCs) as pivotal tools for tackling this challenge. Given that current classical HPC systems lack the necessary power, Dr. Dobrautz’s innovative approach proposes a hybrid algorithmic framework. This framework intelligently directs computational tasks: assignments requiring less quantum computational power will be performed using HPC, while those demanding deeper quantum insights will be handled by QCs. This divide-and-conquer methodology taps into the strengths of both classical and quantum computing, optimizing resource usage despite the limitations facing contemporary quantum hardware.
To execute the HPC component of the project, calculations will take place both on-site at CASUS with the new HPC infrastructure being established and at the JUWELS supercomputing cluster at Forschungszentrum Jülich. On the quantum computing front, the project has garnered strategic partnerships with renowned institutions such as IBM Research Zurich, the Wallenberg Centre for Quantum Technology in Sweden, and Finnish software company Algorithmiq, alongside collaboration with the Jülich Supercomputing Centre’s JUNIQ initiative. As the field of quantum computing progresses, Dr. Dobrautz notes the relatively modest qubit requirements for his project, making it a more achievable endeavor on near-term quantum devices.
The implications of Dr. Dobrautz’s work resonate deeply, particularly within the context of Saxony’s ambitious AI strategy. The CASUS Director, Prof. Thomas D. Kühne, acknowledges the robust career landscape available to postdoctoral researchers specializing in AI and quantum computing, highlighting the unique advantage those with self-secured funding hold. His excitement at Dr. Dobrautz choosing to establish his research group at CASUS underscores the institution’s status at the leading edge of competitive research, nurturing the brightest minds in the field.
The 1.8 million euros awarded to Dr. Dobrautz will be pivotal in building his team and facilitating essential business travel. With the current third round of the “Quantum Future” talent program running from 2023 through 2026, qHPC-GREEN stands alongside other noteworthy projects, including IonLinQ at the University of Hamburg and HoliQC2 at the University of Augsburg, both set to commence operations in early 2025. The talent program has already successfully funded and established twenty junior research groups in its previous two rounds, with many of the original leaders progressing to full professorships—demonstrating the profound impact of targeted funding in advancing scientific research.
However, the overarching questions explored by the Helmholtz-Zentrum Dresden-Rossendorf (HZDR) delve beyond the immediate scope of the quantum chemical challenges. HZDR is committed to broad investigative domains that explore the efficient, safe, and sustainable utilization of energy and resources. It also investigates advanced methodologies for the visualization and treatment of malignant tumors and studies the behavior of matter under extreme conditions. Through large-scale facilities such as the Ion Beam Center and the Dresden High Magnetic Field Laboratory, HZDR engages with global researchers, providing critical infrastructure for groundbreaking scientific inquiry.
Equipped with a strategic focus, the Center for Advanced Systems Understanding (CASUS) continues to make strides in interdisciplinary systems research, striving to create detailed digital representations of complex systems. CASUS aims to tackle urgent societal questions through cutting-edge methods in mathematics, theoretical systems research, simulations, and computer science. Established through collaboration among premier German institutes, CASUS is set on a mission driven by innovation, collaboration, and a commitment to addressing challenges pertinent to systems scale research—a hallmark of contemporary scientific progress.
In summary, Dr. Werner Dobrautz’s project stands as a powerful testament to the capabilities of quantum-enhanced approaches in addressing scientific challenges. By merging quantum techniques with traditional high-performance computing, his research carries the potential to revolutionize sectors like agriculture while simultaneously pushing the envelope of knowledge in quantum chemistry and catalysis. As the program continues to attract top talent and facilitate groundbreaking research, the future looks promising for the intersection of quantum computing and practical applications in sustainability and beyond.
Subject of Research: Quantum-enhanced high-performance computing in catalysis and sustainable processes.
Article Title: Pioneering the Future: Dr. Werner Dobrautz’s Quest to Revolutionize Catalysis Through Quantum Computing.
News Publication Date: January 2025.
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Keywords: Quantum computing, High-performance computing, Biocatalysts, Quantum chemistry, Sustainable production, Environmental science, Energy efficiency, Nitrogen fixation, Research innovation, Artificial intelligence, Interdisciplinary research, CASUS.
