Bonn 2025 – scientific programme

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QI: Fachverband Quanteninformation

QI 22: Quantum Simulation

QI 22.4: Talk

Wednesday, March 12, 2025, 15:15–15:30, HS IV

Developing a Framework for Predicting Useful Quantum Advantage in the Calculation of Molecule NMR Spectra — Keith Fratus, Andisheh Khedri, Juha Leppäkangas, Michael Marthaler, and •Jan-Michael Reiner — HQS Quantum Simulations, Rintheimer Straße 23, 76131 Karlsruhe

Demonstrating useful quantum advantage remains a primary goal of quantum computing efforts in the NISQ era. Key to such efforts is the ability to estimate the accuracy and performance of competing classical approximation methods when exact comparisons are not available. In this talk we report on our efforts to develop and understand the behavior 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 molecule 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 for which parameter regime, system size, and target accuracy one can expect the failure of classical methods for this class of systems, thus allowing for the possibility of quantum advantage.

Keywords: NMR Spectroscopy; Quantum Advantage; Approximative Simulation; Quantum Computation; Open Quantum Systems