PMID- 26606486
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20151130
LR  - 20151126
IS  - 1549-9618 (Print)
IS  - 1549-9618 (Linking)
VI  - 7
IP  - 7
DP  - 2011 Jul 12
TI  - High-Performance Solution of Hierarchical Equations of Motion for Studying Energy 
      Transfer in Light-Harvesting Complexes.
PG  - 2166-74
LID - 10.1021/ct200126d [doi]
AB  - Excitonic models of light-harvesting complexes, where the vibrational degrees of 
      freedom are treated as a bath, are commonly used to describe the motion of the 
      electronic excitation through a molecule. Recent experiments point toward the 
      possibility of memory effects in this process and require one to consider time 
      nonlocal propagation techniques. The hierarchical equations of motion (HEOM) were 
      proposed by Ishizaki and Fleming to describe the site-dependent reorganization 
      dynamics of protein environments ( J. Chem. Phys. 2009 , 130 , 234111 ), which 
      plays a significant role in photosynthetic electronic energy transfer. HEOM are 
      often used as a reference for other approximate methods but have been implemented 
      only for small systems due to their adverse computational scaling with the system 
      size. Here, we show that HEOM are also solvable for larger systems, since the 
      underlying algorithm is ideally suited for the usage of graphics processing units 
      (GPU). The tremendous reduction in computational time due to the GPU allows us to 
      perform a systematic study of the energy-transfer efficiency in the 
      Fenna-Matthews-Olson (FMO) light-harvesting complex at physiological temperature 
      under full consideration of memory effects. We find that approximative methods 
      differ qualitatively and quantitatively from the HEOM results and discuss the 
      importance of finite temperature to achieving high energy-transfer efficiencies.
FAU - Kreisbeck, Christoph
AU  - Kreisbeck C
AD  - Institut fur Theoretische Physik, Universitat Regensburg , 93040 Regensburg, 
      Germany.
FAU - Kramer, Tobias
AU  - Kramer T
AD  - Institut fur Theoretische Physik, Universitat Regensburg , 93040 Regensburg, 
      Germany.
FAU - Rodriguez, Mirta
AU  - Rodriguez M
AD  - Instituto de Estructura de la Materia CSIC , C/Serrano 121, 28006 Madrid, Spain.
FAU - Hein, Birgit
AU  - Hein B
AD  - Institut fur Theoretische Physik, Universitat Regensburg , 93040 Regensburg, 
      Germany.
LA  - eng
PT  - Journal Article
DEP - 20110609
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2011/07/12 00:00
MHDA- 2011/07/12 00:01
CRDT- 2015/11/26 06:00
PHST- 2015/11/26 06:00 [entrez]
PHST- 2011/07/12 00:00 [pubmed]
PHST- 2011/07/12 00:01 [medline]
AID - 10.1021/ct200126d [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2011 Jul 12;7(7):2166-74. doi: 10.1021/ct200126d. Epub 2011 
      Jun 9.