DRESDEN-concept Research Group for quantum chemist Werner Dobrautz

The DRESDEN-concept Research Groups address innovative research topics and draw on the expertise of two or more partner institutions of the 2010 established alliance. Planning my next career step after my second postdoc phase, I identified ScaDS.AI – one of the six German Competence Centers for Artificial Intelligence – as one of the prime host institutions. I even got more excited when I learned about CASUS and the possibility to apply for a joint position that combines the benefits of both institutions.

Exactly. My research aims to understand groundbreaking problems in physics and chemistry, such as bio-catalysis for efficient ammonia production and unconventional superconductivity, with the aid of simulations and computers. In my PhD, I developed and used ‘conventional’ high-performance computing approaches. However, these approaches hit a so-called ‘exponential wall’, as the computational resources grow exponentially with the problem sizes for the really hard ones. This is why, during my two postdocs, I switched into the field of quantum computing, as it promises a potential computational advantage compared to conventional approaches. However, I realized that as it currently stands, both approaches alone can still not tackle the computationally hard problems. Solving such problems in physics and chemistry will require a synergistic approach combining conventional high-performance computing, novel quantum computing, and AI approaches. I believe that the AI expertise of ScaDS.AI combined with CASUS’ focus on understanding complex systems, aided by the interinstitutional DRESDEN-concept research alliance, will boost my research.

The Marie Skłodowska-Curie call is very competitive because the funding is very generous and flexible, especially concerning travel and networking-related funds. I chose to move from Stuttgart, where I did my PhD, to Gothenburg specifically because Chalmers and Prof. Martin Rahm were the perfect hosts for my proposed research project QC-SQUARED that aimed to develop novel quantum computing approaches to simulate complex quantum chemical problems. Chalmers coordinates the ‘Wallenberg Centre for Quantum Technology’, a 12-year, 86 million euro research program that aims to take Swedish research and industry to the forefront of quantum technology by developing and building superconducting-qubit quantum devices. Consequently, Chalmers is a worldwide hotspot for quantum technology that is heavily involved in the European Quantum Technology Flagship projects OpenSuperQ and OpenSuperQPlus, which aim to build a versatile 1,000-qubit quantum-computing system made in Europe as well as the NordIQuEst project that aims to build a Nordic-Estonian e-infrastructure combining high-performance computing and quantum computing from across Norway, Sweden, Denmark, Finland and Estonia. So overall, my experiences have been really great and I could achieve all that I hoped for. As I will stay involved with the research efforts at Chalmers as well as WACQT, OpenSuperQPlus and NordIQuEst, ScaDS.AI and CASUS will now have another access to a quantum computing system.

My long-term goal is to develop efficient computational methods and algorithms to help solve and understand fundamental problems in chemistry and physics, especially those relevant to the green energy transition. To achieve these goals, I focus on studying nano-scale quantum mechanical systems with strong electronic correlations that are responsible for groundbreaking phenomena like high-temperature superconductivity, nitrogen fixation, and artificial photosynthesis. To understand these processes, I aim to develop a synergistic computational toolset that combines high-performance computing, quantum computing, artificial intelligence, and deep machine learning approaches.