Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. III. Exact stochastic path integral evaluation

Moix, Jeremy M.; Ma, Jian; Cao, Jianshu

doi:10.1063/1.4908601

Title: Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. III. Exact stochastic path integral evaluation

Journal Article · Tue Mar 03 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4908601· OSTI ID:1557633

Moix, Jeremy M. ^[1]; Ma, Jian ^[1]; Cao, Jianshu ^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

A numerically exact path integral treatment of the absorption and emission spectra of open quantum systems is introduced that requires only the straightforward solution of a stochastic differential equation. The method converges rapidly enabling the calculation of spectra of large excitonic systems across the complete range of system parameters and for arbitrary bath spectral densities. With the numerically exact absorption and emission operators, one can also immediately compute energy transfer rates using the multi-chromophoric Förster resonant energy transfer formalism. Benchmark calculations on the emission spectra of two level systems are presented demonstrating the efficacy of the stochastic approach. This is followed by calculations of the energy transfer rates between two weakly coupled dimer systems as a function of temperature and system-bath coupling strength. It is revealed that the recently developed hybrid cumulant expansion (see Paper II) is the only perturbative method capable of generating uniformly reliable energy transfer rates and emission spectra across a broad range of system parameters.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001088

OSTI ID:: 1557633

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 9; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 46 works

Citation information provided by
Web of Science

References (25)

Beyond Förster Resonance Energy Transfer in Biological and Nanoscale Systems Beljonne, David; Curutchet, Carles; Scholes, Gregory D. The Journal of Physical Chemistry B, Vol. 113, Issue 19 https://doi.org/10.1021/jp900708f	journal	May 2009
Decoherence of Excitons in Multichromophore Systems: Thermal Line Broadening and Destruction of Superradiant Emission Heijs, D. J.; Malyshev, V. A.; Knoester, J. Physical Review Letters, Vol. 95, Issue 17 https://doi.org/10.1103/PhysRevLett.95.177402	journal	October 2005
Ultrafast excitation energy transfer dynamics in photosynthetic pigment–protein complexes Renger, Thomas; May, Volkhard; Kühn, Oliver Physics Reports, Vol. 343, Issue 3 https://doi.org/10.1016/S0370-1573(00)00078-8	journal	March 2001
Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. I. Full cumulant expansions and system-bath entanglement Ma, Jian; Cao, Jianshu The Journal of Chemical Physics, Vol. 142, Issue 9 https://doi.org/10.1063/1.4908599	journal	March 2015
Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. II. Hybrid cumulant expansion Ma, Jian; Moix, Jeremy; Cao, Jianshu The Journal of Chemical Physics, Vol. 142, Issue 9 https://doi.org/10.1063/1.4908600	journal	March 2015
An analytical continuation approach for evaluating emission lineshapes of molecular aggregates and the adequacy of multichromophoric Förster theory Banchi, Leonardo; Costagliola, Gianluca; Ishizaki, Akihito The Journal of Chemical Physics, Vol. 138, Issue 18 https://doi.org/10.1063/1.4803694	journal	May 2013
Equilibrium-reduced density matrix formulation: Influence of noise, disorder, and temperature on localization in excitonic systems Moix, Jeremy M.; Zhao, Yang; Cao, Jianshu Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115412	journal	March 2012
Stochastic Liouville, Langevin, Fokker–Planck, and Master Equation Approaches to Quantum Dissipative Systems Tanimura, Yoshitaka Journal of the Physical Society of Japan, Vol. 75, Issue 8 https://doi.org/10.1143/JPSJ.75.082001	journal	August 2006
Dynamics of quantum dissipation systems interacting with bosonic canonical bath: Hierarchical equations of motion approach Xu, Rui-Xue; Yan, YiJing Physical Review E, Vol. 75, Issue 3 https://doi.org/10.1103/PhysRevE.75.031107	journal	March 2007
Equilibrium excited state and emission spectra of molecular aggregates from the hierarchical equations of motion approach Jing, Yuanyuan; Chen, Liping; Bai, Shuming The Journal of Chemical Physics, Vol. 138, Issue 4 https://doi.org/10.1063/1.4775843	journal	January 2013
Theory on Rates of Excitation-Energy Transfer between Molecular Aggregates through Distributed Transition Dipoles with Application to the Antenna System in Bacterial Photosynthesis Sumi, Hitoshi The Journal of Physical Chemistry B, Vol. 103, Issue 1 https://doi.org/10.1021/jp983477u	journal	January 1999
Multichromophoric Förster Resonance Energy Transfer Jang, Seogjoo; Newton, Marshall D.; Silbey, Robert J. Physical Review Letters, Vol. 92, Issue 21 https://doi.org/10.1103/PhysRevLett.92.218301	journal	May 2004
Atomic-level structural and functional model of a bacterial photosynthetic membrane vesicle Sener, M. K.; Olsen, J. D.; Hunter, C. N. Proceedings of the National Academy of Sciences, Vol. 104, Issue 40 https://doi.org/10.1073/pnas.0706861104	journal	September 2007
The FMO Protein Olson, John M. Photosynthesis Research, Vol. 80, Issue 1-3 https://doi.org/10.1023/B:PRES.0000030428.36950.43	journal	January 2004
Quantum Brownian motion: The functional integral approach Grabert, Hermann; Schramm, Peter; Ingold, Gert-Ludwig Physics Reports, Vol. 168, Issue 3 https://doi.org/10.1016/0370-1573(88)90023-3	journal	October 1988
Exact $c$ -Number Representation of Non-Markovian Quantum Dissipation Stockburger, Jürgen T.; Grabert, Hermann Physical Review Letters, Vol. 88, Issue 17 https://doi.org/10.1103/PhysRevLett.88.170407	journal	April 2002
Stochastic simulation of quantum dissipative dynamics Zhou, Y.; Yan, Y.; Shao, J. Europhysics Letters (EPL), Vol. 72, Issue 3 https://doi.org/10.1209/epl/i2005-10262-4	journal	November 2005
Non-Markovian quantum state diffusion for absorption spectra of molecular aggregates Roden, Jan; Strunz, Walter T.; Eisfeld, Alexander The Journal of Chemical Physics, Vol. 134, Issue 3 https://doi.org/10.1063/1.3512979	journal	January 2011
A novel method for simulating quantum dissipative systems Cao, Jianshu; Ungar, Lowell W.; Voth, Gregory A. The Journal of Chemical Physics, Vol. 104, Issue 11 https://doi.org/10.1063/1.471230	journal	March 1996
On the Simulation of Quantum Systems: Path Integral Methods Berne, B. J.; Thirumalai, D. Annual Review of Physical Chemistry, Vol. 37, Issue 1 https://doi.org/10.1146/annurev.pc.37.100186.002153	journal	October 1986
A hybrid stochastic hierarchy equations of motion approach to treat the low temperature dynamics of non-Markovian open quantum systems Moix, Jeremy M.; Cao, Jianshu The Journal of Chemical Physics, Vol. 139, Issue 13 https://doi.org/10.1063/1.4822043	journal	October 2013
A new method to account for the difference between classical and quantum baths in quantum dissipative dynamics Zhu, Lili; Liu, Hao; Shi, Qiang New Journal of Physics, Vol. 15, Issue 9 https://doi.org/10.1088/1367-2630/15/9/095020	journal	September 2013
Solving the spin-boson model of strong dissipation with flexible random-deterministic scheme Zhou, Yun; Shao, Jiushu The Journal of Chemical Physics, Vol. 128, Issue 3 https://doi.org/10.1063/1.2818095	journal	January 2008
An analytical continuation approach for evaluating emission lineshapes of molecular aggregates and the adequacy of multichromophoric Förster theory Banchi, Leonardo; Costagliola, Gianluca; Ishizaki, Akihito arXiv https://doi.org/10.48550/arxiv.1303.2074	text	January 2013
Exact c-number Representation of Non-Markovian Quantum Dissipation Stockburger, J.; Grabert, H. arXiv https://doi.org/10.48550/arxiv.cond-mat/0203193	text	January 2002

Cited By (13)

Mixing of exciton and charge-transfer states in light-harvesting complex Lhca4 Novoderezhkin, Vladimir I.; Croce, Roberta; Wahadoszamen, Md. Physical Chemistry Chemical Physics, Vol. 18, Issue 28 https://doi.org/10.1039/c6cp02225a	journal	January 2016
Generalised Marcus theory for multi-molecular delocalised charge transfer Taylor, Natasha B.; Kassal, Ivan Chemical Science, Vol. 9, Issue 11 https://doi.org/10.1039/c8sc00053k	journal	January 2018
Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. I. Full cumulant expansions and system-bath entanglement Ma, Jian; Cao, Jianshu The Journal of Chemical Physics, Vol. 142, Issue 9 https://doi.org/10.1063/1.4908599	journal	March 2015
Calculation of correlated initial state in the hierarchical equations of motion method using an imaginary time path integral approach Song, Linze; Shi, Qiang The Journal of Chemical Physics, Vol. 143, Issue 19 https://doi.org/10.1063/1.4935799	journal	November 2015
How two-dimensional brick layer J-aggregates differ from linear ones: Excitonic properties and line broadening mechanisms Dijkstra, Arend G.; Duan, Hong-Guang; Knoester, Jasper The Journal of Chemical Physics, Vol. 144, Issue 13 https://doi.org/10.1063/1.4944980	journal	April 2016
A unified stochastic formulation of dissipative quantum dynamics. I. Generalized hierarchical equations Hsieh, Chang-Yu; Cao, Jianshu The Journal of Chemical Physics, Vol. 148, Issue 1 https://doi.org/10.1063/1.5018725	journal	January 2018
Absorption matrix of multi-site systems calculated by a hybrid quantum-classical Liouville equation Gong, Zhihao; Wu, Jianlan The Journal of Chemical Physics, Vol. 151, Issue 22 https://doi.org/10.1063/1.5138217	journal	December 2019
Initial system-environment correlations via the transfer-tensor method Buser, Maximilian; Cerrillo, Javier; Schaller, Gernot Physical Review A, Vol. 96, Issue 6 https://doi.org/10.1103/physreva.96.062122	journal	December 2017
Initial System-Environment Correlations via the Transfer Tensor Method Buser, Maximilian; Cerrillo, Javier; Schaller, Gernot arXiv https://doi.org/10.48550/arxiv.1709.02310	text	January 2017
Theory for polariton-assisted remote energy transfer Du, Matthew; Martínez-Martínez, Luis A.; Ribeiro, Raphael F. arXiv https://doi.org/10.48550/arxiv.1711.11576	preprint	January 2017
Optimal Energy Transfer in Light-Harvesting Systems Chen, Lipeng; Shenai, Prathamesh; Zheng, Fulu Molecules, Vol. 20, Issue 8 https://doi.org/10.3390/molecules200815224	journal	August 2015
Generalised Marcus Theory for Multi-Molecular Delocalised Charge Transfer Taylor, Natasha B.; Kassal, Ivan arXiv https://doi.org/10.48550/arxiv.1711.09555	text	January 2017
Coherent and incoherent theories for photosynthetic energy transfer Tao, Ming-Jie; Zhang, Na-Na; Wen, Peng-Yu arXiv https://doi.org/10.48550/arxiv.1907.06528	text	January 2019

Similar Records

Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. III. Exact stochastic path integral evaluation

Journal Article · Sat Mar 07 00:00:00 EST 2015 · Journal of Chemical Physics · OSTI ID:1557633

Moix, Jeremy M.; Ma, Jian; Cao, Jianshu

Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. I. Full cumulant expansions and system-bath entanglement

Journal Article · Sat Mar 07 00:00:00 EST 2015 · Journal of Chemical Physics · OSTI ID:1557633

Ma, Jian; Cao, Jianshu

Generalized Master Equation with Non-Markovian Multichromophoric Förster Resonance Energy Transfer for Modular Exciton Densities

Journal Article · Fri Oct 31 00:00:00 EDT 2014 · Physical Review Letters · OSTI ID:1557633

Jang, Seogjoo; Hoyer, Stephan; Fleming, Graham; +1 more

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY

Title: Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. III. Exact stochastic path integral evaluation

Citation Formats

References (25)

Cited By (13)

Similar Records

Related Subjects