Exciton coherence lifetimes from electronic structure

Journal of Chemical Physics

Volumn 136, Issue 10, 2012, Pages

  Parkhill, John A ^a   Tempel, David G ^b   Aspuru Guzik, Alan ^a  

^a HARVARD UNIVERSITY   (United States)

^b HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COHERENT ENERGY TRANSFER; COHERENT TRANSPORTS; COUPLING ENERGIES; ELECTRONIC EXCITATION; ELECTRONIC STRUCTURE CALCULATIONS; FIRST-PRINCIPLES; FLUORESCENCE ANISOTROPY DECAY; HOMODIMERS; ORDERS OF MAGNITUDE; POLARIZATION ANISOTROPY; RELIABLE MODELS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT; TIME-SCALES;

DIMERS; ELECTRONIC STRUCTURE; ENERGY TRANSFER; MECHANICS; TRANSPORT PROPERTIES;

CALCULATIONS;

ARTICLE; CHEMICAL STRUCTURE; ELECTRON; ENERGY TRANSFER; FLUORESCENCE POLARIZATION; METHODOLOGY; QUANTUM THEORY; THERMODYNAMICS;

ELECTRONS; ENERGY TRANSFER; FLUORESCENCE POLARIZATION; MODELS, MOLECULAR; QUANTUM THEORY; THERMODYNAMICS;

EID: 84858960674     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3689858     Document Type: Article

References (82)

1. J. M. Dawlaty, D. I. G. Bennett, V. M. Huxter, and G. R. Fleming, J. Chem. Phys. 135, 044201 (2011). 10.1063/1.3607236
2. A. Ishizaki and G. R. Fleming, J. Chem. Phys. 130, 234110 (2009). 10.1063/1.3155214
3. A. Ishizaki and G. R. Fleming, J. Chem. Phys. 130, 234111 (2009). 10.1063/1.3155372
4. J. Zhu, S. Kais, P. Rebentrost, and A. Aspuru-Guzik, J. Phys. Chem. B 115, 1531 (2011). 10.1021/jp109559p
5. G. Ritschel, J. Roden, W. T. Strunz, and A. Eisfeld, New J. Phys. 13, 113034 (2011). 10.1088/1367-2630/13/11/113034
6. G. D. Scholes, Annu. Rev. Phys. Chem. 54, 57 (2003). 10.1146/annurev. physchem.54.011002.103746
7. W. J. D. Beenken and T. Pullerits, J. Chem. Phys. 120, 2490 (2004). 10.1063/1.1636460
8. C.-P. Hsu, Acc. Chem. Res. 42, 509 (2009). 10.1021/ar800153f
9. J. Guthmuller, F. Zutterman, and B. Champagne, J. Chem. Phys. 131, 154302 (2009). 10.1063/1.3245403
10. T. Renger, Photosynth. Res. 102, 471 (2009). 10.1007/s11120-009-9472-9
11. A. Munoz-Losa, C. Curutchet, I. F. Galvan, and B. Mennucci, J. Chem. Phys. 129, 034104 (2008). 10.1063/1.2953716
12. E. Sagvolden, F. Furche, and A. Köhn, J. Chem. Theory Comput. 5, 873 (2009). 10.1021/ct800551g
13. M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys 128, 044118 (2008). 10.1063/1.2831900 (Pubitemid 351200451)
14. M. Schreiber, M. R. Silva-Junior, S. P. A. Sauer, and W. Thiel, J. Chem. Phys. 128, 134110 (2008). 10.1063/1.2889385 (Pubitemid 351506424)
15. I. Yamazaki, N. Aratani, S. Akimoto, T. Yamazaki, and A. Osuka, J. Am. Chem. Soc. 125, 7192 (2003). 10.1021/ja029318c (Pubitemid 36798964)
16. F. Zhu, C. Galli, and R. Hochstrasser, J. Chem. Phys. 98, 1042 (1993). 10.1063/1.464329
17. R. Kishi, M. Nakano, T. Minami, H. Fukui, H. Nagai, K. Yoneda, and H. Takahashi, J. Phys. Chem. A 113, 5455 (2009). 10.1021/jp8111588
18. A. Matro and J. Cina, J. Phys. Chem. 99, 2568 (1995). 10.1021/j100009a015
19. J. D. Biggs and J. A. Cina, J. Chem. Phys. 131, 224302 (2009). 10.1063/1.3257597
20. L. Yang, S. Caprasecca, B. Mennucci, and S. Jang, J. Am. Chem. Soc. 132, 16911 (2010). 10.1021/ja103303u
21. S. Jang, Y.-C. Cheng, D. R. Reichman, and J. D. Eaves, J. Chem. Phys. 129, 101104 (2008). 10.1063/1.2977974
22. S. Jang, J. Chem. Phys. 135, 034105 (2011). 10.1063/1.3608914
23. A. G. Redfield, IBM J. Res. Dev. 1, 19 (1957). 10.1147/rd.11.0019
24. A. G. Redfield, in Advances in Magnetic Resonance, edited by, J. S. Waugh, (Academic Press, New York, 1965), Vol. 1, p. 1.
25. P. Kjellberg and T. Pullerits, J. Chem. Phys. 124, 024106 (2006). 10.1063/1.2150447 (Pubitemid 43100178)
26. D. S. Kilin and D. A. Micha, J. Phys. Chem. Lett. 1, 1073 (2010). 10.1021/jz100122f
27. D. S. Kilin and D. A. Micha, J. Phys. Chem. C 115, 770 (2011). 10.1021/jp110756u
28. J. E. Subotnik, R. J. Cave, R. P. Steele, and N. Shenvi, J. Chem. Phys. 130, 234102 (2009). 10.1063/1.3148777
29. J. Vura-Weis, M. D. Newton, M. R. Wasielewski, and J. E. Subotnik, J. Phys. Chem. C 114, 20449 (2010). 10.1021/jp104783r
30. S. S. Iyengar and J. Jakowski, J. Chem. Phys 122, 114105 (2005). 10.1063/1.1871876 (Pubitemid 40661741)
31. C. T. Chapman, W. Liang, and X. Li, J. Chem. Phys. 134, 024118 (2011). 10.1063/1.3526027
32. J. C. Tully and R. K. Preston, J. Chem. Phys. 55, 562 (1971). 10.1063/1.1675788
33. C. F. Craig, W. R. Duncan, and O. V. Prezhdo, Phys. Rev. Lett. 95, 163001 (2005). 10.1103/PhysRevLett.95.163001 (Pubitemid 41777420)
34. R. Mitric, J. Petersen, and V. Bonacic-Koutecky, Phys. Rev. A 79, 053416 (2009). 10.1103/PhysRevA.79.053416
35. X. Li, J. C. Tully, H. B. Schlegel, and M. J. Frisch, J. Chem. Phys. 123, 084106 (2005). 10.1063/1.2008258 (Pubitemid 41417644)
36. H. Kamisaka, S. V. Kilina, K. Yamashita, and O. V. Prezhdo, Nano Lett. 6, 2295 (2006). 10.1021/nl0617383 (Pubitemid 44663821)
37. C. J. Margulis and D. F. Coker, J. Chem. Phys. 110, 5677 (1999). 10.1063/1.478466
38. G. Tao and W. H. Miller, J. Phys. Chem. Lett. 1, 891 (2010). 10.1021/jz1000825
39. M. Ceotto, S. Atahan, G. F. Tantardini, and A. Aspuru-Guzik, J. Chem. Phys 130, 234113 (2009). 10.1063/1.3155062
40. Y. Tanimura and R. Kubo, J. Phys. Soc. Jpn. 58, 101 (1989). 10.1143/JPSJ.58.101
41. A. Ishizaki and Y. Tanimura, J. Chem. Phys. 123, 014503 (2005). 10.1063/1.1906215 (Pubitemid 41037064)
42. Q. Shi, L. Chen, G. Nan, R.-X. Xu, and Y. Yan, J. Chem. Phys 130, 084105 (2009). 10.1063/1.3077918
43. C. Meier and D. J. Tannor, J. Chem. Phys. 111, 3365 (1999). 10.1063/1.479669
44. T. Holstein, Ann. Phys. 8, 325 (1959). 10.1016/0003-4916(59)90002-8
45. U. Kleinekathofer, J. Chem. Phys. 121, 2505 (2004). 10.1063/1.1770619
46. M. Schröder, U. Kleinekathöfer, and M. Schreiber, J. Chem. Phys. 124, 084903 (2006). 10.1063/1.2171188
47. W. Liang, C. T. Chapman, and X. Li, J. Chem. Phys. 134, 184102 (2011). 10.1063/1.3589144
48. T. Akama and H. Nakai, J. Chem. Phys. 132, 054104 (2010). 10.1063/1.3300127
49. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999). 10.1016/S0009-2614(99)01149-5
50. Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Oschsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Want, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. V. Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F.C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M.W. Gill, and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 3172 (2006). 10.1039/b517914a
51. D. L. Yeager, M. A. C. Nascimento, and V. McKoy, Phys. Rev. A 11, 1168 (1975). 10.1103/PhysRevA.11.1168
52. A. S. Leathers and D. A. Micha, J. Phys. Chem. A 110, 749 (2006). 10.1021/jp053726w (Pubitemid 43164667)
53. D. A. Micha, J. Phys. Chem. A 103, 7562 (1999). 10.1021/jp9906839
54. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
55. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). 10.1063/1.467146
56. F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). 10.1039/b515623h
57. F. Neese, ORCA - an ab initio, density functional and semiempirical program package, Version 2.6. University of Bonn, 2008.
58. F. Neese, F. Wennmohs, A. Hansen, and U. Becker, Chem. Phys. 356, 98 (2009). 10.1016/j.chemphys.2008.10.036
59. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, New York, 1998).
60. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford University Press, New York, 1995).
61. T. Petrenko and F. Neese, J. Chem. Phys. 127, 4319 (2007). 10.1063/1.2770706 (Pubitemid 350094857)
62. I. Kondov, H. Wang, and M. Thoss, Int. J. Quantum Chem. 106, 1291 (2006). 10.1002/qua.20885
63. N. Gottfried and W. Kaiser, Chem. Phys. Lett. 101, 331 (1983). 10.1016/0009-2614(83)87488-0
64. V. May and O. Kuhn, Charge and Energy Transfer Dynamics in Molecular Systems (Wiley-VCH, Berlin, 2004).
65. Z. Deng and S. Mukamel, Phys. Rev. A 29, 1914 (1984). 10.1103/PhysRevA.29.1914
66. R. Zare, Angular Momentum (Wiley-Interscience, New York, 1988).
67. E. H. van Kleef, Am. J. Phys. 63, 626 (1995). 10.1119/1.17823
68. J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008). 10.1063/1.2834918 (Pubitemid 351328681)
69. S. Zilberg, Y. Haas, and S. Shaik, J. Phys. Chem. 99, 16558 (1995). 10.1021/j100045a012
70. M. Head-Gordon, M. Oumi, and D. Maurice, Mol. Phys. 96, 593 (1999). 10.1080/00268979909482996
71. Y. M. Rhee, D. Casanova, and M. Head-Gordon, J. Phys. Chem. A 113, 10564 (2009). 10.1021/jp903659u
72. L. Goerigk and S. Grimme, ChemPhysChem 9, 2467 (2008). 10.1002/cphc.200800578
73. G. D. Scholes, K. P. Ghiggino, A. M. Oliver, and M. N. Paddon-Row, J. Am. Chem. Soc. 115, 4345 (1993). 10.1021/ja00063a061
74. M. Madjet, A. Abdurahman, and T. Renger, J. Phys. Chem. B 110, 17268 (2006). 10.1021/jp0615398 (Pubitemid 44412355)
75. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495 (Pubitemid 44672561)
76. W. Liu, V. Settels, P. H.P. Harbach, A. Dreuw, R. F. Fink, and B. Engels, J. Comput. Chem. 32, 1971 (2011). 10.1002/jcc.21781
77. R. Valero, D. G. Truhlar, and A. W. Jasper, J. Phys. Chem. A 112, 5756 (2008). 10.1021/jp800738b
78. R. P. Feynman and F. L. Vernon, Ann. Phys. 24, 118 (1963). 10.1016/0003-4916(63)90068-X
79. W. J.D. Beenken, M. Dahlbom, P. Kjellberg, and T. Pullerits, J. Chem. Phys. 117, 5810 (2002). 10.1063/1.1502647 (Pubitemid 35170683)
80. T. Pacher, L. S. Cederbaum, and H. Köppel, Adiabatic and Quasidiabatic States in a Gauge Theoretical Framework, Advances in Chemical Physics (Wiley, New York, 2007). pp. 293-391.
81. I. Yamazaki, S. Akimoto, T. Yamazaki, S. Sato, and Y. Sakata, J. Phys. Chem. A 106, 2122 (2002). 10.1021/jp012455w (Pubitemid 35275855)
82. P. Huo and D. F. Coker, J. Chem. Phys. 133, 184108 (2010). 10.1063/1.3498901