PMID- 23387623
OWN - NLM
STAT- MEDLINE
DCOM- 20130716
LR  - 20130207
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 138
IP  - 4
DP  - 2013 Jan 28
TI  - Equilibrium excited state and emission spectra of molecular aggregates from the 
      hierarchical equations of motion approach.
PG  - 045101
LID - 10.1063/1.4775843 [doi]
AB  - The hierarchical equations of motion (HEOM) method was applied to calculate the 
      emission spectra of molecular aggregates using the Frenkel exciton model. HEOM 
      equations for the one-exciton excited state were first propagated until 
      equilibration. The reduced density operator and auxiliary density operators 
      (ADOs) were used to characterize the coupled system-bath equilibrium. The 
      dipole-dipole correlation functions were then calculated to obtain the emission 
      spectra of model dimers, and the B850 band of light-harvesting complex II (LH2) 
      in purple bacteria. The effect of static disorder on equilibrium excited state 
      and the emission spectra of LH2 was also explicitly considered. Several 
      approximation schemes, including the high temperature approximation (HTA) of the 
      HEOM, a modified version of the HTA, the stochastic Liouville equation approach, 
      the perturbative time-local and time-nonlocal generalized quantum master 
      equations, were assessed in the calculation of the equilibrium excited state and 
      emission spectra.
FAU - Jing, Yuanyuan
AU  - Jing Y
AD  - Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, 
      Chinese Academy of Sciences, Zhongguancun, Beijing 100190, China.
FAU - Chen, Liping
AU  - Chen L
FAU - Bai, Shuming
AU  - Bai S
FAU - Shi, Qiang
AU  - Shi Q
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
RN  - 0 (Bacterial Proteins)
RN  - 0 (Light-Harvesting Protein Complexes)
SB  - IM
MH  - Bacterial Proteins/*chemistry
MH  - Light-Harvesting Protein Complexes/*chemistry
MH  - *Motion
MH  - *Quantum Theory
MH  - Temperature
EDAT- 2013/02/08 06:00
MHDA- 2013/07/17 06:00
CRDT- 2013/02/08 06:00
PHST- 2013/02/08 06:00 [entrez]
PHST- 2013/02/08 06:00 [pubmed]
PHST- 2013/07/17 06:00 [medline]
AID - 10.1063/1.4775843 [doi]
PST - ppublish
SO  - J Chem Phys. 2013 Jan 28;138(4):045101. doi: 10.1063/1.4775843.