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Infinite-order perturbative treatment for quantum evolution with exchange.

ABSTRACT: Many important applications in biochemistry, materials science, and catalysis sit squarely at the interface between quantum and statistical mechanics: Coherent evolution is interrupted by discrete events, such as binding of a substrate or isomerization. Theoretical models for such dynamics usually truncate the incorporation of these events to the linear response limit, thus requiring small step sizes. Here, we completely reassess the foundations of chemical exchange models and redesign a master equation treatment for exchange accurate to infinite order in perturbation theory. The net result is an astonishingly simple correction to the traditional picture, which vastly improves convergence with no increased computational cost. We demonstrate that this approach accurately and efficiently extracts physical parameters from complex experimental data, such as coherent hyperpolarization dynamics in magnetic resonance, and is applicable to a wide range of other systems.

SUBMITTER: Lindale JR

PROVIDER: S-EPMC7413723 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature

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Infinite-order perturbative treatment for quantum evolution with exchange.

Lindale Jacob R JR Eriksson Shannon L SL Tanner Christian P N CPN Warren Warren S WS

Science advances 20200807 32

Many important applications in biochemistry, materials science, and catalysis sit squarely at the interface between quantum and statistical mechanics: Coherent evolution is interrupted by discrete events, such as binding of a substrate or isomerization. Theoretical models for such dynamics usually truncate the incorporation of these events to the linear response limit, thus requiring small step sizes. Here, we completely reassess the foundations of chemical exchange models and redesign a master ...[more]

PMID: 32821841

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