Promotionsvortrag Physik: „Quantum Computing for Quantum Chemistry“

Ankündigung des Promotionsvortrags von Herrn Lukas Hehn:

This dissertation explores the potential of current and near-term quantum computers for molecular quantum chemistry simulations in industrial research. Two chemistry use-cases, consisting of strongly correlated and industrially relevant transition metal systems, are investigated for their suitability for active-space quantum chemical calculations, which is expected to be the most likely candidate for a possible quantum advantage in the near to medium term. This includes thorough analyses of classical computing alternatives to the active-space approach. The spin-state ener-getics of the Fe(III)-nitrilotriacetate chelate are identified as a classically challenging use-case to be mapped to a real quantum computer.

For this purpose, a quantum chemistry workflow was developed and is described which includes all the necessary components to determine the optimal active space orbitals for complex transition metal compounds, including a variety of automatic and semi-automatic active space selection techniques. This workflow was used to generate the molecular Hamiltonians of the Fe(III)-nitrilot-riacetate system, which were subsequently solved on a trapped-ion quantum computing device. The results are put into context of other state-of-the-art quantum chemistry experiments on current quantum hardware, and compared with what is classically achievable. The requirements for such simulations to achieve any quantum advantage compared to classical supercomputers are de-scribed.

(Vortrag auf Englisch)

Dem Vortrag schließt sich eine Diskussion von 15 Minuten an. Vortrag und Diskussion sind öffentlich. Diesen Verfahrensteilen folgt ein nicht öffentliches Rigorosum von 45 Minuten.