Computational Frontiers in Chemistry and Materials: Perspectives from Industry and Academia
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Abstract
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In this talk, two approaches to pushing the state-of-the-art in quantum chemistry and materials science with conventional and quantum computing will be explored. Classical methods employing aggressive approximations continue to perform impressively for inherently quantum problems like predicting material properties and describing highly correlated molecular dynamics, while quantum computing’s inherent access to a larger Hilbert space makes it a promising candidate technology for solving quantum problems beyond what will ever be classically possible. In the first part of the talk, Kristín will introduce examples of interesting computational chemistry problems on the boundary between industry and academia. She will discuss her work on enabling previously infeasible chemistry calculations with recently developed computational methods such as a qubit mapping approach tailored to chemical Hamiltonians, and how the limitations of these methods may be mitigated by near-term quantum algorithms such as variational quantum eigensolvers and quantum annealing. In the second part, Andreas will look further into the future and present his work on enabling practical fault tolerant quantum computation by 2035. In his part of the talk, he will discuss how the NQCP research program gathers chemists, physicists and engineers in a mission-driven project to co-develop the algorithms and hardware architectures to overcome the many pitfalls of quantum computing.
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About the Speaker
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Dr. Kristín Arnardóttir has a background within research on light-matter coupling for polariton chemistry, and received her PhD from NTU. Afterwards, she went to work as a postdoctoral research fellow first at the University of St Andrews, and then at University of Southern Denmark. In 2025 she left academia to join the Danish start-up Molecular Quantum Solutions, which employs various cutting edge computational tools to solve chemistry problems.
Dr. Andreas Bock Michelsen is working as Programme Manager in the Algorithms and Applications section of the NNF Quantum Computing Programme at the Niels Bohr Institute in Copenhagen. His background is in condensed matter theory, and he has a PhD from Université du Luxembourg and University of St Andrews.