PMID- 26588548
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20151222
LR  - 20151121
IS  - 1549-9626 (Electronic)
IS  - 1549-9618 (Linking)
VI  - 10
IP  - 9
DP  - 2014 Sep 9
TI  - Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. 
      Application to the Light-Harvesting Complex II in the Presence of Resonant 
      Vibrational Modes.
PG  - 4045-54
LID - 10.1021/ct500629s [doi]
AB  - The accurate simulation of excitonic energy transfer in molecular complexes with 
      coupled electronic and vibrational degrees of freedom is essential for comparing 
      excitonic system parameters obtained from ab initio methods with measured 
      time-resolved spectra. Several exact methods for computing the exciton dynamics 
      within a density-matrix formalism are known but are restricted to small systems 
      with less than 10 sites due to their computational complexity. To study the 
      excitonic energy transfer in larger systems, we adapt and extend the exact 
      hierarchical equation of motion (HEOM) method to various high-performance 
      many-core platforms using the Open Compute Language (OpenCL). For the 
      light-harvesting complex II (LHC II) found in spinach, the HEOM results deviate 
      from predictions of approximate theories and clarify the time scale of the 
      transfer process. We investigate the impact of resonantly coupled vibrations on 
      the relaxation and show that the transfer does not rely on a fine-tuning of 
      specific modes.
FAU - Kreisbeck, Christoph
AU  - Kreisbeck C
AD  - Institut fur Physik, Humboldt-Universitat zu Berlin , Newtonstr. 15, 12489 
      Berlin, Germany.
FAU - Kramer, Tobias
AU  - Kramer T
AD  - Mads Clausen Institute, University of Southern Denmark , Alsion 2, 6400 
      Sonderborg, Denmark.
FAU - Aspuru-Guzik, Alan
AU  - Aspuru-Guzik A
AD  - Department of Chemistry and Chemical Biology, Harvard University , 12 Oxford 
      Street, Cambridge, Massachusetts 02138, United States.
LA  - eng
PT  - Journal Article
DEP - 20140829
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2014/09/09 00:00
MHDA- 2014/09/09 00:01
CRDT- 2015/11/21 06:00
PHST- 2015/11/21 06:00 [entrez]
PHST- 2014/09/09 00:00 [pubmed]
PHST- 2014/09/09 00:01 [medline]
AID - 10.1021/ct500629s [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2014 Sep 9;10(9):4045-54. doi: 10.1021/ct500629s. Epub 2014 
      Aug 29.