Quantum Information Scrambling in Molecules

TL;DR

This paper investigates quantum information scrambling in molecules using out-of-time-order correlators (OTOCs), revealing how molecular dynamics transition from regular to chaotic behavior and establishing a quantum Lyapunov coefficient relevant to molecular reactions.

Contribution

It introduces the application of quantum OTOCs to molecular systems, demonstrating their ability to quantify information scrambling and compare with experimental reaction rates.

Findings

Quantum OTOCs can define a quantum Lyapunov coefficient in molecules.

Slow scrambling timescales align with molecular reaction dynamics.

Regularized OTOCs satisfy the Maldacena bound in these systems.

Abstract

Out-of-time-order correlators (OTOCs) can be used to probe how quickly a quantum system scrambles information when the initial conditions of the dynamics are changed. In sufficiently large quantum systems, one can extract from the OTOC the quantum analog of the Lyapunov coefficient that describes the time scale on which a classical chaotic system becomes scrambled. OTOCs have been applied only to a very limited number of toy models, such as the SYK model connected with black hole information scrambling, but they could find much wider applicability for information scrambling in quantum systems that allow comparison with experiments. The vibrations of polyatomic molecules are known to undergo a transition from regular dynamics at low energy to facile energy flow at sufficiently high energy. Molecules therefore represent ideal quantum systems to study scrambling in many-body systems of moderate size (here 6 to 36 degrees of freedom). By computing quantum OTOCs and their classical counterparts we quantify how information becomes 'scrambled' quantum mechanically in molecular systems. Between early 'ballistic' dynamics, and late 'saturation' of the OTOC when the full density of states is explored, there is indeed a regime where a quantum Lyapunov coefficient can be defined for all molecules in this study. Comparison with experimental rate data shows that slow scrambling as measured by the OTOC can reach the time scale of molecular reaction dynamics. Even for the smallest molecules we discuss, the Maldacena bound remains satisfied by regularized OTOCs, but not by unregularized OTOCs, highlighting that the former are more useful for discussing information scrambling in this type of moderate-size quantum system.