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Benchmarking the forward-backward trajectory solution of the quantum-classical Liouville equation.
Metadata
Journaljournal of chemical physics2.991Date
2020-Jun-07
Type
Journal Article
Volume
2020-Jun-07 / 152 : 214116
Author
Braver Y 1, Valkunas L 1, Gelzinis A 1
Affiliation

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PMIDMESH
Abstract
Various quantum-classical approaches to the simulation of processes taking place in real molecular systems have been shown to provide quantitatively correct results in a number of scenarios. However, it is not immediately clear how strongly the approximations related to the classical treatment of the system's environment compromise the accuracy of these methods. In this work, we present the analysis of the accuracy of the forward-backward trajectory solution (FBTS) of the quantum-classical Liouville equation. To this end, we simulate the excitation dynamics in a molecular dimer using the FBTS and the exact hierarchical equations of motion approach. To facilitate the understanding of the possible benefits of the FBTS, the simulations are also performed using a closely related quantum-classical Poisson Bracket Mapping Equation (PBME) method, as well as the well-known Förster and Redfield theories. We conclude that the FBTS is considerably more accurate than the PBME and the perturbative approaches for most realistic parameter sets and is, therefore, more versatile. We investigate the impact each parameter has on the accuracy of the FBTS. Our results can be used to predict whether the FBTS may be expected to yield satisfactory results when calculating system dynamics for the given system parameters.
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J Chem Physjournal of chemical physics
Metadata
LocationUnited States
FromAMER INST PHYSICS

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