Quantum 2025 – scientific programme

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WED-ID: Industry Day

WED-ID 6: Quantum Hardware, Software & Solutions

WED-ID 6.1: Talk

Wednesday, September 10, 2025, 15:10–15:30, ZHG006

Evaluating Useful Quantum Advantage in the Calculation of Molecular NMR Spectra — •Keith Fratus, Nicklas Enenkel, Peter Schmitteckert, Andisheh Khedri, Juha Leppäkangas, Michael Marthaler, and Jan Reiner — HQS Quantum Simulations GmbH, Karlsruhe, Germany

An important question facing potential industrial applications of quantum computing is that of use case evaluation in the context of possible quantum advantage, or in other words, the question of whether simulating certain problems using a quantum computer would be worthwhile, or whether it would be sufficient to use traditional classical computers. Key to answering such a question is the ability to estimate the accuracy and performance of competing classical approximation methods when exact classical solutions are not available. In this talk we report on our efforts to develop and understand the behaviour of various classical approximation methods which aim to solve a specific class of chemical simulation problems. In particular, we develop classical simulation methods designed to predict molecular NMR spectra, with the aim of being able to quantify the accuracy and computational requirements of performing these simulations, even for parameter regimes which we do not directly simulate. Using such methods, we work towards a framework for predicting in which parameter regimes, system sizes, and target accuracies one can expect the failure of classical methods for this class of systems, thus allowing for an understanding of when quantum computation would be advantageous.

Keywords: NMR Spectroscopy; Quantum Advantage; Classical Computation; Quantum Computation; Open Quantum Systems