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Local Measure of Quantum Effects in Quantum Dynamics.

作者信息

Rassolov Vitaly, Garashchuk Sophya

机构信息

Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208, United States.

出版信息

J Phys Chem A. 2021 Jun 3;125(21):4653-4667. doi: 10.1021/acs.jpca.1c02533. Epub 2021 May 20.

DOI:10.1021/acs.jpca.1c02533
PMID:34014096
Abstract

The Madelung-de Broglie-Bohm formulation of the Schrödinger equation casts the time-evolution of a wave function as dynamics of an ensemble of quantum, or Bohmian, trajectories, interacting via the nonlocal quantum potential. This trajectory perspective gives insight into the quantumness (or classicality) of a given system due to clear partitioning of the energy into classical and quantum components. Here, we propose a system-independent measure of the quantumness of dynamics, based on the energy time-change, referred to as "quantum power". This measure is local in the coordinate space. Based on applications to model chemical systems, we argue that during the transition from the quantum to classical regime, defined as compression of quantization, the quantum features in dynamics do not "disappear" but are pushed forward in time. This feature may be used to gauge the validity of the semiclassical and other approximate dynamics approaches in applications to anharmonic systems.

摘要

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