We extend our previous study of absorption line shapes of molecular aggregates using the Liouville space hierarchical equations of motion (HEOM) method [L. P. Chen, R. H. Zheng, Q. Shi, and Y. J. Yan, J. Chem. Phys. 131, 094502 (2009)] to calculate third order optical response functions and two-dimensional electronic spectra of model dimers. As in our previous work, we have focused on the applicability of several approximate methods related to the HEOM method. We show that while the second order perturbative quantum master equations are generally inaccurate in describing the peak shapes and solvation dynamics, they can give reasonable peak amplitude evolution even in the intermediate coupling regime. The stochastic Liouville equation results in good peak shapes, but does not properly describe the excited state dynamics due to the lack of detailed balance. A modified version of the high temperature approximation to the HEOM gives the best agreement with the exact result.
REFERENCES
1.
S.
Mukamel
, Y.
Tanimura
, and P.
Hamm
, eds., Coherent Multidimensional Optical Spectroscopy, Special Issue of Acc. Chem. Res.
42
, 1207
(2009
).2.
S.
Mukamel
and D.
Abramavicius
, Chem. Rev. (Washington, D.C.)
104
, 2073
(2004
).3.
M.
Cho
, Chem. Rev. (Washington, D.C.)
108
, 1331
(2008
).4.
D. M.
Jonas
, Annu. Rev. Phys. Chem.
54
, 425
(2003
).5.
M.
Khalil
, N.
Demirdöven
, and A.
Tokmakoff
, J. Phys. Chem. A
107
, 5258
(2003
).6.
P.
Hamm
, M.
Lim
, and R. M.
Hochstrasser
, J. Phys. Chem. B
102
, 6123
(1998
).7.
J. B.
Asbury
, T.
Steinel
, K.
Kwak
, S. A.
Corcelli
, C. P.
Lawrence
, J. L.
Skinner
, and M. D.
Fayer
, J. Chem. Phys.
121
, 12431
(2004
).8.
J. D.
Hybl
, A. A.
Ferro
, and D. M.
Jonas
, J. Chem. Phys.
115
, 6606
(2001
).9.
M.
Cho
, H. M.
Vaswani
, T.
Brixner
, J.
Stenger
, and G. R.
Fleming
, J. Phys. Chem. B
109
, 10542
(2005
).10.
A. M.
Moran
, J. B.
Maddox
, J. W.
Hong
, J.
Kim
, R. A.
Nome
, G. C.
Bazan
, S.
Mukamel
, and N. F.
Scherer
, J. Chem. Phys.
124
, 194904
(2006
).11.
T.
Brixner
, J.
Stenger
, H. M.
Vaswani
, M.
Cho
, R. E.
Blankenship
, and G. R.
Fleming
, Nature (London)
434
, 625
(2005
).12.
G. S.
Engel
, T. R.
Calhoun
, E. L.
Read
, T. -K.
Ahn
, T.
Mancal
, Y. -C.
Cheng
, R. E.
Blankenship
, and G. R.
Fleming
, Nature (London)
446
, 782
(2007
).13.
H.
Lee
, Y. -C.
Cheng
, and G. R.
Fleming
, Science
316
, 1462
(2007
).14.
E.
Collini
and G. D.
Scholes
, Science
323
, 369
(2009
).15.
E.
Collini
and G. D.
Scholes
, J. Phys. Chem. A
113
, 4223
(2009
).16.
17.
H.
van Amerongen
, L.
Valkunas
, and R.
van Grondelle
, Photosythetic Exictons
(World Scientific
, Singapore
, 2000
).18.
T.
Renger
, V.
May
, and O.
Kühn
, Phys. Rep.
343
, 137
(2001
).19.
I.
Stiopkin
, T.
Brixner
, M.
Yang
, and G. R.
Fleming
, J. Phys. Chem. B
110
, 20032
(2006
).20.
N. S.
Ginsberg
, Y. -C.
Cheng
, and G. R.
Fleming
, Acc. Chem. Res.
42
, 1352
(2009
).21.
F.
Milota
, J.
Sperling
, A.
Nemeth
, D.
Abramavicius
, S.
Mukamel
, and H. F.
Kauffmann
, J. Chem. Phys.
131
, 054510
(2009
).22.
S.
Mukamel
, The Principles of Nonlinear Optical Spectroscopy
(Oxford University
, New York
, 1995
).23.
W. M.
Zhang
, T.
Meier
, V.
Chernyak
, and S.
Mukamel
, J. Chem. Phys.
108
, 7763
(1998
).24.
K.
Ohta
, M.
Yang
, and G. R.
Fleming
, J. Chem. Phys.
115
, 7609
(2001
).25.
M.
Yang
and G. R.
Fleming
, Chem. Phys.
282
, 163
(2002
).26.
K.
Hyeon-Deuk
, Y.
Tanimura
, and M.
Cho
, J. Chem. Phys.
127
, 075101
(2007
).27.
D.
Abramavicius
, L.
Valkunas
, and S.
Mukamel
, EPL
80
, 17005
(2007
).28.
M. F.
Gelin
, D.
Egorova
, and W.
Domcke
, J. Chem. Phys.
123
, 164112
(2005
).29.
P.
Kjellberg
and T.
Pullerits
, J. Chem. Phys.
124
, 024106
(2006
).30.
T.
Mančal
, A. V.
Pisliakov
, and G. R.
Fleming
, J. Chem. Phys.
124
, 234504
(2006
).31.
A. V.
Pisliakov
, T.
Mancal
, and G. R.
Fleming
, J. Chem. Phys.
124
, 234505
(2006
).32.
D.
Egorova
, M. F.
Gelin
, and W.
Domcke
, J. Chem. Phys.
126
, 074314
(2007
).33.
34.
R.
Kubo
, J. Phys. Soc. Jpn.
9
, 935
(1954
).35.
P. W.
Anderson
, J. Phys. Soc. Jpn.
9
, 316
(1954
).36.
K.
Kwac
and M.
Cho
, J. Chem. Phys.
119
, 2256
(2003
).37.
J. R.
Schmidt
, S. A.
Corcelli
, and J. L.
Skinner
, J. Chem. Phys.
123
, 044513
(2005
).38.
T. L. C.
Jansen
and J.
Knoester
, Acc. Chem. Res.
42
, 1405
(2009
).39.
T. L. C.
Jansen
, W.
Zhuang
, and S.
Mukamel
, J. Chem. Phys.
121
, 10577
(2004
).40.
T. L. C.
Jansen
, T.
Hayashi
, W.
Zhuang
, and S.
Mukamel
, J. Chem. Phys.
123
, 114504
(2005
).41.
Q.
Shi
and E.
Geva
, J. Chem. Phys.
129
, 124505
(2008
).42.
P. L.
McRobbie
, G.
Hanna
, Q.
Shi
, and E.
Geva
, Acc. Chem. Res.
42
, 1299
(2009
).43.
G.
Hanna
and E.
Geva
, J. Phys. Chem. B
113
, 9278
(2009
).44.
V. M.
Kenkre
and P.
Reineker
, Exciton Dynamics in Molecular Crystals and Aggregates
(Springer
, Berlin
, 1982
).45.
L. P.
Chen
, R. H.
Zheng
, Q.
Shi
, and Y. J.
Yan
, J. Chem. Phys.
131
, 094502
(2009
).46.
Y.
Tanimura
and R.
Kubo
, J. Phys. Soc. Jpn.
58
, 101
(1989
).47.
Y.
Tanimura
, Phys. Rev. A
41
, 6676
(1990
).48.
Y.
Tanimura
, J. Phys. Soc. Jpn.
75
, 082001
(2006
).49.
A.
Ishizaki
and Y.
Tanimura
, J. Phys. Soc. Jpn.
74
, 3131
(2005
).50.
R. X.
Xu
, P.
Cui
, X. Q.
Li
, Y.
Mo
, and Y. J.
Yan
, J. Chem. Phys.
122
, 041103
(2005
).51.
R. X.
Xu
and Y. J.
Yan
, Phys. Rev. E
75
, 031107
(2007
).52.
T.
Kato
and Y.
Tanimura
, J. Chem. Phys.
120
, 260
(2004
).53.
A.
Ishizaki
and Y.
Tanimura
, J. Chem. Phys.
125
, 084501
(2006
).54.
A.
Ishizaki
and Y.
Tanimura
, J. Phys. Chem. A
111
, 9269
(2007
).55.
A.
Ishizaki
and G. R.
Fleming
, J. Chem. Phys.
130
, 234110
(2009
).56.
A.
Ishizaki
and G. R.
Fleming
, J. Chem. Phys.
130
, 234111
(2009
).57.
A.
Ishizaki
and G. R.
Fleming
, Proc. Natl. Acad. Sci. U.S.A.
106
, 17255
(2009
).58.
M.
Cho
, J. Chem. Phys.
115
, 4424
(2001
).59.
A.
Ishizaki
and Y.
Tanimura
, Chem. Phys.
347
, 185
(2008
).60.
Q.
Shi
, L. P.
Chen
, G. J.
Nan
, R. X.
Xu
, and Y. J.
Yan
, J. Chem. Phys.
130
, 084105
(2009
).61.
M.
Schröder
, M.
Schreiber
, and U.
Kleinekathöfer
, J. Chem. Phys.
126
, 114102
(2007
).62.
H. P.
Breuer
and F.
Petruccione
, The Theory of Open Quantum Systems
(Oxford University
, New York
, 2002
).63.
R. X.
Xu
, B. L.
Tian
, J.
Xu
, Q.
Shi
, and Y. J.
Yan
, J. Chem. Phys.
131
, 214111
(2009
).64.
Y. -C.
Cheng
, G. S.
Engel
, and G. R.
Fleming
, Chem. Phys.
341
, 285
(2007
).65.
B.
Palmieri
, D.
Abramavicius
, and S.
Mukamel
, J. Chem. Phys.
130
, 204512
(2009
).66.
S.
Jang
, Y. -C.
Cheng
, D. R.
Reichman
, and J. D.
Eaves
, J. Chem. Phys.
129
, 101104
(2008
).67.
S.
Jang
, J. Chem. Phys.
131
, 164101
(2009
).68.
T. C.
Jansen
, D.
Cringus
, and M. S.
Pshenichnikov
, J. Phys. Chem. A
113
, 6260
(2009
).© 2010 American Institute of Physics.
2010
American Institute of Physics
You do not currently have access to this content.
