Energy flow in the Photosystem I supercomplex: Comparison of approximative theories with DM-HEOM

Kramer, T; Noack, M; Reimers, JR; Reinefeld, A; Rodríguez, M; Yin, S

Energy flow in the Photosystem I supercomplex: Comparison of approximative theories with DM-HEOM

Kramer, T Noack, M Reimers, JR

Reinefeld, A Rodríguez, M Yin, S

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Publication Type:: Journal Article
Citation:: Chemical Physics, 2018, 515 pp. 262 - 271
Issue Date:: 2018-11-14

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Field	Value	Language
dc.contributor.author	Kramer, T	en_US
dc.contributor.author	Noack, M	en_US
dc.contributor.author	Reimers, JR https://orcid.org/0000-0001-5157-7422	en_US
dc.contributor.author	Reinefeld, A	en_US
dc.contributor.author	Rodríguez, M	en_US
dc.contributor.author	Yin, S	en_US
dc.date.issued	2018-11-14	en_US
dc.identifier.citation	Chemical Physics, 2018, 515 pp. 262 - 271	en_US
dc.identifier.issn	0301-0104	en_US
dc.identifier.uri	http://hdl.handle.net/10453/130289
dc.description.abstract	© 2018 Elsevier B.V. We analyze the exciton dynamics in Photosystem I from Thermosynechococcus elongatus using the distributed memory implementation of the hierarchical equation of motion (DM-HEOM) for the 96 Chlorophylls in the monomeric unit. The exciton-system parameters are taken from a first principles calculation. A comparison of the exact results with Förster rates and Markovian approximations allows one to validate the exciton transfer times within the complex and to identify deviations from approximative theories. We show the optical absorption, linear, and circular dichroism spectra obtained with DM-HEOM and compare them to experimental results.	en_US
dc.relation.ispartof	Chemical Physics	en_US
dc.relation.isbasedon	10.1016/j.chemphys.2018.05.028	en_US
dc.subject.classification	Chemical Physics	en_US
dc.title	Energy flow in the Photosystem I supercomplex: Comparison of approximative theories with DM-HEOM	en_US
dc.type	Journal Article
utslib.citation.volume	515	en_US
utslib.for	0203 Classical Physics	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	09 Engineering	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
utslib.copyright.status	closed_access
pubs.publication-status	Published	en_US
pubs.volume	515	en_US

Abstract:

© 2018 Elsevier B.V. We analyze the exciton dynamics in Photosystem I from Thermosynechococcus elongatus using the distributed memory implementation of the hierarchical equation of motion (DM-HEOM) for the 96 Chlorophylls in the monomeric unit. The exciton-system parameters are taken from a first principles calculation. A comparison of the exact results with Förster rates and Markovian approximations allows one to validate the exciton transfer times within the complex and to identify deviations from approximative theories. We show the optical absorption, linear, and circular dichroism spectra obtained with DM-HEOM and compare them to experimental results.

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http://hdl.handle.net/10453/130289