PMID- 26761191
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20160720
LR  - 20160308
IS  - 1549-9626 (Electronic)
IS  - 1549-9618 (Linking)
VI  - 12
IP  - 3
DP  - 2016 Mar 8
TI  - The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes 
      Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting 
      Complexes.
PG  - 983-91
LID - 10.1021/acs.jctc.5b01178 [doi]
AB  - In a recent series of papers, it has been illustrated that a symmetrical 
      quasi-classical (SQC) windowing model applied to the Meyer-Miller (MM) classical 
      vibronic Hamiltonian provides an excellent description of a variety of 
      electronically non-adiabatic benchmark model systems for which exact quantum 
      results are available for comparison. In this paper, the SQC/MM approach is used 
      to treat energy transfer dynamics in site-exciton models of light-harvesting 
      complexes, and in particular, the well-known 7-state Fenna-Mathews-Olson (FMO) 
      complex. Again, numerically "exact" results are available for comparison, here 
      via the hierarchical equation of motion (HEOM) approach of Ishizaki and Fleming, 
      and it is seen that the simple SQC/MM approach provides very reasonable agreement 
      with the previous HEOM results. It is noted, however, that unlike most (if not 
      all) simple approaches for treating these systems, because the SQC/MM approach 
      presents a fully atomistic simulation based on classical trajectory simulation, 
      it places no restrictions on the characteristics of the thermal baths coupled to 
      each two-level site, e.g., bath spectral densities (SD) of any analytic 
      functional form may be employed as well as discrete SD determined experimentally 
      or from MD simulation (nor is there any restriction that the baths be harmonic), 
      opening up the possibility of simulating more realistic variations on the basic 
      site-exciton framework for describing the non-adiabatic dynamics of 
      photosynthetic pigment complexes.
FAU - Cotton, Stephen J
AU  - Cotton SJ
AD  - Department of Chemistry and Kenneth S. Pitzer Center for Theoretical Chemistry, 
      University of California , Berkeley, California 94720, United States.
AD  - Chemical Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, 
      California 94720, United States.
FAU - Miller, William H
AU  - Miller WH
AD  - Department of Chemistry and Kenneth S. Pitzer Center for Theoretical Chemistry, 
      University of California , Berkeley, California 94720, United States.
AD  - Chemical Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, 
      California 94720, United States.
LA  - eng
PT  - Journal Article
DEP - 20160209
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2016/01/14 06:00
MHDA- 2016/01/14 06:01
CRDT- 2016/01/14 06:00
PHST- 2016/01/14 06:00 [entrez]
PHST- 2016/01/14 06:00 [pubmed]
PHST- 2016/01/14 06:01 [medline]
AID - 10.1021/acs.jctc.5b01178 [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2016 Mar 8;12(3):983-91. doi: 10.1021/acs.jctc.5b01178. 
      Epub 2016 Feb 9.