Regensburg 2025 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 41: Quantum Dynamics, Decoherence, and Quantum Information (joint session DY/TT)

DY 41.6: Vortrag

Freitag, 21. März 2025, 10:45–11:00, H37

Developing a Framework for Predicting Useful Quantum Advantage in the Calculation of Molecular NMR Spectra — •Keith Fratus, Andisheh Khedri, Juha Leppäkangas, Michael Marthaler, and Jan Reiner — HQS Quantum Simulations GmbH, Karlsruhe, Germany

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 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 the possibility of quantum advantage.

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