DOI: 10.1063/1.4769079. On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations

On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations

10.1063/1.4769079

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We investigate on the procedure of extracting a “spectral density” from mixed QM/MM calculations and employing it in open quantum systems models. In particular, we study the connection between the energy gap correlation function extracted from ground state QM/MM and the bath spectral density used as input in open quantum system approaches. We introduce a simple model which can give intuition on when the ground state QM/MM propagation will give the correct energy gap. We also discuss the role of higher order correlators of the energy-gap fluctuations which can provide useful information on the bath. Further, various semiclassical corrections to the spectral density, are applied and investigated. Finally, we apply our considerations to the photosynthetic Fenna-Matthews-Olson complex. For this system, our results suggest the use of the Harmonic prefactor for the spectral density rather than the Standard one, which was employed in the simulations of the system carried out to date.

Bibliography

Valleau, S., Eisfeld, A., & Aspuru-Guzik, A. (2012). On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations. The Journal of Chemical Physics, 137(22).

Authors 3

Stéphanie Valleau (first)
Alexander Eisfeld (additional)
Alán Aspuru-Guzik (additional)

References 63 Referenced 135

10.1021/jp070111l / J. Phys. Chem. B (2007)
10.1063/1.3002335 / J. Chem. Phys. (2008)
10.1088/1367-2630/10/11/113019 / New J. Phys. (2008)
10.1088/1367-2630/11/3/033003 / New J. Phys. (2009)
10.1021/jp9032589 / J. Phys. Chem. A (2009)
10.1073/pnas.0908989106 / Proc. Natl. Acad. Sci. U.S.A. (2009)
10.1021/jp112406h / J. Phys. Chem. B (2011)
10.1038/nphys1652 / Nat. Phys. (2010)
10.1063/1.3458824 / J. Chem. Phys. (2010)
10.1088/1367-2630/12/10/105012 / New J. Phys. (2010)
10.1021/jz201259v / J. Phys. Chem. Lett. (2011)
10.1021/ct200126d / J. Chem. Theory Comput. (2011)
10.1021/jz201154t / J. Phys. Chem. Lett. (2011)
10.1021/jz201119j / J. Phys. Chem. Lett. (2011)
10.1063/1.3563617 / J. Chem. Phys. (2011)
10.1039/c1fd00038a / Faraday Discuss. (2011)
10.1039/c2cp40815e / Phys. Chem. Chem. Phys. (2012)
10.1063/1.3682988 / J. Chem. Phys. (2012)
10.1103/PhysRevB.85.125424 / Phys. Rev. B (2012)
M. Mohseni, A. Shabani, S. Lloyd, and H. Rabitz, e-print arXiv:1104.4812v1.
10.1021/jp109559p / J. Phys. Chem. B (2011)
10.1103/PhysRevLett.103.058301 / Phys. Rev. Lett. (2009)
10.1088/0953-4075/44/24/245501 / J. Phys. B (2011)
10.1021/jp202619a / J. Phys. Chem. B (2011)
10.1016/j.bpj.2011.12.021 / Biophys. J. (2012)
10.1021/jz2007676 / J. Phys. Chem. Lett. (2011)
10.1021/jp000077+ / J. Phys. Chem. B (2000)
10.1529/biophysj.105.079483 / Biophys. J. (2006)
10.1021/jp990284d / J. Phys. Chem. B (1999)
10.1021/jp106542v / J. Phys. Chem. B. (2010)
10.1103/PhysRevE.65.031919 / Phys. Rev. E (2002)
10.1063/1.474273 / J. Chem. Phys. (1997)
10.1021/jp9919314 / J. Phys. Chem. A (1999)
10.1021/jp9921349 / J. Phys. Chem. B (1999)
10.1021/jp020669n / J. Phys. Chem. B (2002)
10.1063/1.1774986 / J. Chem. Phys. (2004)
10.1021/jp010602k / J. Phys. Chem. B (2001)
{'volume-title': 'Cambridge Monographs on Atomic, Molecular, and Chemical Physics', 'year': '1993', 'edition': '1st ed.', 'key': '2023062521183473300_c38'} / Cambridge Monographs on Atomic, Molecular, and Chemical Physics (1993)
10.1063/1.442059 / J. Chem. Phys. (1981)
{'key': '2023062521183473300_c40', 'first-page': '63', 'article-title': 'On the calculation of time correlation functions', 'volume-title': 'Advances in Chemical Physics', 'year': '1970'} / Advances in Chemical Physics / On the calculation of time correlation functions (1970)
{'key': '2023062521183473300_c41', 'first-page': '487', 'article-title': 'Vibrational population relaxation in liquids', 'volume-title': 'Advances in Chemical Physics', 'year': '1981'} / Advances in Chemical Physics / Vibrational population relaxation in liquids (1981)
10.1063/1.432684 / J. Chem. Phys. (1976)
10.1146/annurev.physchem.55.091602.094425 / Ann. Rev. Phys. Chem. (2005)
{'volume-title': 'Charge and Energy Transfer Dynamics in Molecular Systems', 'year': '2004', 'key': '2023062521183473300_c44'} / Charge and Energy Transfer Dynamics in Molecular Systems (2004)
{'key': '2023062521183473300_c45'}
{'key': '2023062521183473300_c46'}
10.1103/PhysRevLett.4.239 / Phys. Rev. Lett. (1960)
10.1080/00018736200101282 / Adv. Phys. (1962)
{'key': '2023062521183473300_c49'}
10.1021/ja806853v / J. Am. Chem. Soc. (2009)
10.1016/0301-0104(84)80015-4 / Chem. Phys. (1984)
10.1063/1.3245403 / J. Chem. Phys. (2009)
10.1063/1.3526749 / J. Chem. Phys. (2011)
{'volume-title': 'Radiationless Transitions in Polyatomic Molecules', 'year': '1995', 'key': '2023062521183473300_c54'} / Radiationless Transitions in Polyatomic Molecules (1995)
{'key': '2023062521183473300_c55'}
{'key': '2023062521183473300_c56'}
10.1103/PhysRevE.78.061901 / Phys. Rev. E (2008)
10.1017/S0033583501003730 / Q. Rev. Biophys. (2001)
{'key': '2023062521183473300_c59'}
10.1021/jp9811171 / J. Phys. Chem. B (1998)
10.1021/jp072540p / J. Phys. Chem. B (2007)
See supplementary material at http://dx.doi.org/10.1063/1.4769079 for the plots for all sites of the FMO complex as well as the corresponding data files for J(ω) in the harmonic approximation.
10.1021/ct100138k / J. Chem. Theory Comput. (2010)

Dates

Type	When
Created	12 years, 8 months ago (Dec. 11, 2012, 6:48 p.m.)
Deposited	2 years, 2 months ago (June 25, 2023, 5:18 p.m.)
Indexed	1 week, 2 days ago (Aug. 27, 2025, 11:45 a.m.)
Issued	12 years, 8 months ago (Dec. 11, 2012)
Published	12 years, 8 months ago (Dec. 11, 2012)
Published Online	12 years, 8 months ago (Dec. 11, 2012)
Published Print	12 years, 8 months ago (Dec. 14, 2012)

Funders 2

Deutsche Forschungsgemeinschaft 10.13039/501100001659
Region: Europe
gov (National government)
Labels3
1. German Research Association
2. German Research Foundation
3. DFG
Awards1
1. Ei 872/1-1
U.S. Department of Energy 10.13039/100000015
Region: Americas
gov (National government)
Labels8
1. Energy Department
2. Department of Energy
3. United States Department of Energy
4. ENERGY.GOV
5. US Department of Energy
6. USDOE
7. DOE
8. USADOE
Awards2
1. DE-SC0001088
2. N66001-10-1-4060

BibTeX

@article{Valleau_2012, title={On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations}, volume={137}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4769079}, DOI={10.1063/1.4769079}, number={22}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Valleau, Stéphanie and Eisfeld, Alexander and Aspuru-Guzik, Alán}, year={2012}, month=dec }

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