Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics

Abstract Quantum electron-vibrational dynamics in molecular systems at finite temperature is described using an approach based on Thermo Field Dynamics theory. This formulation treats temperature effects in the Hilbert space without introducing the Liouville space. The solution of Thermo Field Dynam...

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Autores principales:	Raffaele Borrelli, Maxim F. Gelin
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/c771a0df67aa45568d570d37a77e8f94
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spelling	oai:doaj.org-article:c771a0df67aa45568d570d37a77e8f942021-12-02T11:53:12ZSimulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics10.1038/s41598-017-08901-22045-2322https://doaj.org/article/c771a0df67aa45568d570d37a77e8f942017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-08901-2https://doaj.org/toc/2045-2322Abstract Quantum electron-vibrational dynamics in molecular systems at finite temperature is described using an approach based on Thermo Field Dynamics theory. This formulation treats temperature effects in the Hilbert space without introducing the Liouville space. The solution of Thermo Field Dynamics equations with a novel technique for the propagation of Tensor Trains (Matrix Product States) is implemented and discussed. The methodology is applied to the study of the exciton dynamics in the Fenna-Mathews-Olsen complex using a realistic structured spectral density to model the electron-phonon interaction. The results of the simulations highlight the effect of specific vibrational modes on the exciton dynamics and energy transfer process, as well as call for careful modeling of electron-phonon couplings.Raffaele BorrelliMaxim F. GelinNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Raffaele Borrelli Maxim F. Gelin Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics
description	Abstract Quantum electron-vibrational dynamics in molecular systems at finite temperature is described using an approach based on Thermo Field Dynamics theory. This formulation treats temperature effects in the Hilbert space without introducing the Liouville space. The solution of Thermo Field Dynamics equations with a novel technique for the propagation of Tensor Trains (Matrix Product States) is implemented and discussed. The methodology is applied to the study of the exciton dynamics in the Fenna-Mathews-Olsen complex using a realistic structured spectral density to model the electron-phonon interaction. The results of the simulations highlight the effect of specific vibrational modes on the exciton dynamics and energy transfer process, as well as call for careful modeling of electron-phonon couplings.
format	article
author	Raffaele Borrelli Maxim F. Gelin
author_facet	Raffaele Borrelli Maxim F. Gelin
author_sort	Raffaele Borrelli
title	Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics
title_short	Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics
title_full	Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics
title_fullStr	Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics
title_full_unstemmed	Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics
title_sort	simulation of quantum dynamics of excitonic systems at finite temperature: an efficient method based on thermo field dynamics
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/c771a0df67aa45568d570d37a77e8f94
work_keys_str_mv	AT raffaeleborrelli simulationofquantumdynamicsofexcitonicsystemsatfinitetemperatureanefficientmethodbasedonthermofielddynamics AT maximfgelin simulationofquantumdynamicsofexcitonicsystemsatfinitetemperatureanefficientmethodbasedonthermofielddynamics
_version_	1718394892883853312

Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics

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