Identify molecular systems beyond the reach of classical NMR solvers

Identify molecular systems for high-field liquid-state nuclear magnetic resonance simulation that lie beyond the reach of highly optimized classical solvers, thereby establishing settings in which quantum computers may achieve practical advantage.

Background

The paper emphasizes that highly optimized classical methods currently cover a large portion of practically relevant high-field liquid-state NMR applications by exploiting problem-specific structure and approximations. Although quantum computers may ultimately provide an advantage for increasingly large and complex spin systems, the authors state that it remains unresolved which molecular systems are sufficiently difficult for existing classical approaches. Identifying such systems is therefore necessary for assessing the practical utility and potential quantum advantage of quantum NMR simulation.