Quantum information scrambling and chemical reactions

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dc.citation.articleNumbere2321668121en_US
dc.citation.issueNumber15en_US
dc.citation.journalTitleProceedings of the National Academy of Sciencesen_US
dc.citation.volumeNumber121en_US
dc.contributor.authorZhang, Chenghaoen_US
dc.contributor.authorKundu, Sohangen_US
dc.contributor.authorMakri, Nancyen_US
dc.contributor.authorGruebele, Martinen_US
dc.contributor.authorWolynes, Peter G.en_US
dc.contributor.orgCenter for Theoretical Biological Physicsen_US
dc.date.accessioned2024-07-25T20:55:19Zen_US
dc.date.available2024-07-25T20:55:19Zen_US
dc.date.issued2024en_US
dc.description.abstractThe ultimate regularity of quantum mechanics creates a tension with the assumption of classical chaos used in many of our pictures of chemical reaction dynamics. Out-of-time-order correlators (OTOCs) provide a quantum analog to the Lyapunov exponents that characterize classical chaotic motion. Maldacena, Shenker, and Stanford have suggested a fundamental quantum bound for the rate of information scrambling, which resembles a limit suggested by Herzfeld for chemical reaction rates. Here, we use OTOCs to study model reactions based on a double-well reaction coordinate coupled to anharmonic oscillators or to a continuum oscillator bath. Upon cooling, as one enters the tunneling regime where the reaction rate does not strongly depend on temperature, the quantum Lyapunov exponent can approach the scrambling bound and the effective reaction rate obtained from a population correlation function can approach the Herzfeld limit on reaction rates: Tunneling increases scrambling by expanding the state space available to the system. The coupling of a dissipative continuum bath to the reaction coordinate reduces the scrambling rate obtained from the early-time OTOC, thus making the scrambling bound harder to reach, in the same way that friction is known to lower the temperature at which thermally activated barrier crossing goes over to the low-temperature activationless tunneling regime. Thus, chemical reactions entering the tunneling regime can be information scramblers as powerful as the black holes to which the quantum Lyapunov exponent bound has usually been applied.en_US
dc.identifier.citationZhang, C., Kundu, S., Makri, N., Gruebele, M., & Wolynes, P. G. (2024). Quantum information scrambling and chemical reactions. Proceedings of the National Academy of Sciences, 121(15), e2321668121. https://doi.org/10.1073/pnas.2321668121en_US
dc.identifier.digitalzhang-et-al-2024en_US
dc.identifier.doihttps://doi.org/10.1073/pnas.2321668121en_US
dc.identifier.urihttps://hdl.handle.net/1911/117530en_US
dc.language.isoengen_US
dc.publisherNational Academy of Sciencesen_US
dc.rightsExcept where otherwise noted, this work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives (CC BY-NC-ND) license.  Permission to reuse, publish, or reproduce the work beyond the terms of the license or beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.en_US
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/en_US
dc.titleQuantum information scrambling and chemical reactionsen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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