Freiburg 2019 – scientific programme
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FM: Fall Meeting
FM 51: Industry II: Computing
FM 51.3: Invited Talk
Wednesday, September 25, 2019, 14:40–15:00, Aula
Quantum Computing in the Chemical Industry - First impressions and resource estimations for quantum chemistry on quantum computers — •Michael Kuehn1, Sebastian Zanker2, Peter Deglmann1, Michael Marthaler2, and Horst Weiss1 — 1BASF SE, Ludwigshafen, Germany — 2HQS Quantum Simulations, Karlsruhe, Germany
The study and prediction of chemical reactivity is probably one of the most important application areas of molecular quantum chemistry. Fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying electronic structure problem with exponentially less effort than a classical computer thus enabling highly accurate predictions for comparably large molecular systems. In the nearer future, however, only noisy devices with a limited number of qubits will be available. For such near-term quantum computers the hybrid quantum-classical variational quantum eigensolver algorithm in combination with the unitary coupled-cluster ansatz (UCCSD-VQE) has been an intensively discussed approach that could provide accurate results before the dawn of error-tolerant quantum computing. After a brief introduction to our activities in the field of Digitalization in R&D, we present a study applying our UCCSD-VQE implementation to the calculation of reaction energies of small, exemplary chemical reactions and compare to well-established electronic structure methods like traditional coupled-cluster and density functional theory. Finally, we roughly estimate the required quantum hardware resources to obtain "useful" results for practical purposes when using UCCSD-VQE.