Solving an industrially relevant quantum chemistry problem on quantum hardware

Nützel L, Gresch A, Hehn L, Marti L, Freund R, Steiner A, Marciniak CD, Eckstein T, Stockinger N, Wolf S, Monz T, Kühn M, Hartmann M

Publication Type: Journal article

Journal

Quantum Science and Technology IOP Publishing

Book Volume: 10

Article Number: 015066

Journal Issue: 1

DOI: 10.1088/2058-9565/ad9ed3

Abstract

Quantum chemical calculations are among the most promising applications for quantum computing. Implementations of dedicated quantum algorithms on available quantum hardware were so far, however, mostly limited to comparatively simple systems without strong correlations. As such, they can also be addressed by classically efficient single-reference methods. Here we calculate the lowest energy eigenvalue of active space Hamiltonians of industrially relevant and strongly correlated metal chelates on trapped ion quantum hardware, and integrate the results into a typical industrial quantum chemical workflow to arrive at chemically meaningful properties. We are able to achieve chemical accuracy by training a variational quantum algorithm on quantum hardware, followed by a classical diagonalization in the subspace of states measured as outputs of the quantum circuit. This approach is particularly measurement-efficient, requiring 600 single-shot measurements per cost function evaluation on a ten qubit system, and allows for efficient post-processing to handle erroneous runs.

Authors with CRIS profile

Ludwig Nützel Lehrstuhl für Theoretische Physik Lukas Hehn Lehrstuhl für Theoretische Physik Lucas Marti Lehrstuhl für Theoretische Physik Timo Eckstein Lehrstuhl für Theoretische Physik Nina Stockinger Lehrstuhl für Theoretische Physik Stefan Wolf Lehrstuhl für Theoretische Physik Michael Hartmann Lehrstuhl für Theoretische Physik

Involved external institutions

Heinrich-Heine-Universität Düsseldorf DE Germany (DE) Leopold-Franzens-Universität Innsbruck / University of Innsbruck AT Austria (AT) BASF SE DE Germany (DE)

How to cite

APA:

Nützel, L., Gresch, A., Hehn, L., Marti, L., Freund, R., Steiner, A.,... Hartmann, M. (2025). Solving an industrially relevant quantum chemistry problem on quantum hardware. Quantum Science and Technology, 10(1). https://doi.org/10.1088/2058-9565/ad9ed3

MLA:

Nützel, Ludwig, et al. "Solving an industrially relevant quantum chemistry problem on quantum hardware." Quantum Science and Technology 10.1 (2025).

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