The German Federal Ministry of Education and Research (BMBF) has awarded a grant of 1.8 million euros to Dr. Werner Dobrautz, a computational chemist at the Center for Advanced Systems Understanding (CASUS), as part of its Quantum Future program.
The project, titled “Quantum-enhanced high-performance computing for the green energy transition” (qHPC-GREEN), aims to model quantum mechanical systems at the heart of specific biochemical and physical phenomena relevant to environmental and energy challenges.
This research’s core lies in developing new industrial catalysts, which could potentially revolutionize sustainable production processes. The project focuses on understanding how certain biocatalysts work, aiming to create more efficient and eco-friendly alternatives to current methods.
The complexity of these quantum mechanical systems has so far eluded today’s high-performance computers (HPC) capabilities. To tackle this challenge, Dobrautz plans to leverage classical HPC and quantum computing (QC) resources. His hybrid algorithmic framework will direct calculations for weakly correlated regions of the system to HPC, while strongly correlated areas will be handled by QC.
The project benefits from collaborations with leading institutions such as IBM Research Zurich, the Wallenberg Centre for Quantum Technology in Sweden, Finnish software company Algorithmiq, and Jülich Supercomputing Centre’s JUNIQ (Jülich UNified Infrastructure for Quantum computing). With quantum computing resources still in the ramp-up phase, Dobrautz’s approach, which requires modest qubits, makes it viable on near-term quantum devices.
The success of this project is not only
The success of this project is not only significant for the advancement of quantum computing but also a testament to Saxony’s AI strategy, as CASUS Director Prof. Thomas D. Kühne notes. The grant will be used for hiring scientific personnel and business travels, with further projects expected to be announced in the coming year.
At the core of qHPC-GREEN lies the investigation of catalysts, which increase the rate of chemical reactions without being altered in the process themselves. These catalysts are integral to a vast majority of today’s chemical and biochemical products but pose a significant challenge due to their complex quantum mechanical interactions.
The behavior of electrons in these systems is highly interdependent, a phenomenon known as strong electronic correlation. Standard approximations used in quantum chemistry to model such systems do not capture the true nature of these strongly correlated quantum systems. As no good approximations or shortcuts are available, the only solution is to let computers perform all the calculations.
The qHPC-GREEN project proposes a hybrid algorithmic framework that directs calculations for weakly correlated regions of the quantum mechanical system under scrutiny to classical high-performance computing (HPC) and calculations for strongly correlated regions to quantum computers (QC). This approach combines the strengths of both classical and novel quantum computing hardware, ensuring resource efficiency even with quantum hardware’s current constraints.
The HPC calculations for this project will be
The HPC calculations for this project will be performed on the HPC infrastructure of CASUS and at the JUWELS supercomputing cluster at Forschungszentrum Jülich. On the quantum computing side, collaborations have been established with IBM Research Zurich in Switzerland, the Wallenberg Centre for Quantum Technology in Sweden, Finnish software company Algorithmiq, and Jülich Supercomputing Centre’s JUNIQ (Jülich UNified Infrastructure for Quantum computing).
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