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Trajectory Ensemble Methods Provide Single-Molecule Statistics for Quantum Dynamical Systems
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DOI：10.1021/acs.jctc.1c00477.png)
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Abstract
En 中文
The emergence of experiments capable of probing quantum dynamics atthe single-molecule level requires the development of new theoretical tools capable ofsimulating and analyzing these dynamics beyond an ensemble-averaged description. Inthis article, we present an efficient method for sampling and simulating the dynamics ofthe individual quantum systems that make up an ensemble and apply it to study thenonequilibrium dynamics of the ubiquitous spin-boson model. We generate anensemble of single-system trajectories, and we analyze this trajectory ensemble usingtools from classical statistical mechanics. Our results demonstrate that the dynamics ofquantum coherence is highly heterogeneous at the single-system level due to variationsin the initial bath configuration, which significantly affects the transient exchange ofcoherence between the system and its bath. We observe that single systems tend toretain coherence over time scales longer than that of the ensemble. We also compute anovel thermodynamic entanglement entropy that quantifies a thermodynamic drivingforce favoring system-bath entanglement.
Keywords:
ENERGY-TRANSFER
SEMICLASSICAL DESCRIPTION
INFORMATION-THEORY
STATES
THERMODYNAMICS
SPECTROSCOPY
FOUNDATIONS
PRINCIPLES
COHERENCE
PHASE
Journal
IF:
5.5
Papers:
1.1W
Citations:
5.4W