PMID- 29888450
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20191120
IS  - 1096-987X (Electronic)
IS  - 0192-8651 (Linking)
VI  - 39
IP  - 22
DP  - 2018 Aug 15
TI  - Efficient calculation of open quantum system dynamics and time-resolved 
      spectroscopy with distributed memory HEOM (DM-HEOM).
PG  - 1779-1794
LID - 10.1002/jcc.25354 [doi]
AB  - Time- and frequency-resolved optical signals provide insights into the properties 
      of light-harvesting molecular complexes, including excitation energies, dipole 
      strengths and orientations, as well as in the exciton energy flow through the 
      complex. The hierarchical equations of motion (HEOM) provide a unifying theory, 
      which allows one to study the combined effects of system-environment dissipation 
      and non-Markovian memory without making restrictive assumptions about weak or 
      strong couplings or separability of vibrational and electronic degrees of 
      freedom. With increasing system size the exact solution of the open quantum 
      system dynamics requires memory and compute resources beyond a single compute 
      node. To overcome this barrier, we developed a scalable variant of HEOM. Our 
      distributed memory HEOM, DM-HEOM, is a universal tool for open quantum system 
      dynamics. It is used to accurately compute all experimentally accessible time- 
      and frequency-resolved processes in light-harvesting molecular complexes with 
      arbitrary system-environment couplings for a wide range of temperatures and 
      complex sizes. (c) 2018 Wiley Periodicals, Inc.
CI  - (c) 2018 Wiley Periodicals, Inc.
FAU - Kramer, Tobias
AU  - Kramer T
AUID- ORCID: 0000-0003-1106-3587
AD  - Zuse Institute Berlin (ZIB), Takustr. 7, 14195, Berlin, Germany.
AD  - Department of Physics, Harvard University, 17 Oxford Street, Cambridge, 
      Massachusetts, 02138.
FAU - Noack, Matthias
AU  - Noack M
AD  - Zuse Institute Berlin (ZIB), Takustr. 7, 14195, Berlin, Germany.
FAU - Reinefeld, Alexander
AU  - Reinefeld A
AD  - Zuse Institute Berlin (ZIB), Takustr. 7, 14195, Berlin, Germany.
FAU - Rodriguez, Mirta
AU  - Rodriguez M
AD  - Zuse Institute Berlin (ZIB), Takustr. 7, 14195, Berlin, Germany.
FAU - Zelinskyy, Yaroslav
AU  - Zelinskyy Y
AD  - Zuse Institute Berlin (ZIB), Takustr. 7, 14195, Berlin, Germany.
LA  - eng
PT  - Journal Article
DEP - 20180611
PL  - United States
TA  - J Comput Chem
JT  - Journal of computational chemistry
JID - 9878362
OTO - NOTNLM
OT  - light-harvesting complexes
OT  - non-Markovian environment
OT  - numerical methods
OT  - open quantum systems
OT  - time-dependent spectroscopy
EDAT- 2018/06/12 06:00
MHDA- 2018/06/12 06:01
CRDT- 2018/06/12 06:00
PHST- 2018/03/09 00:00 [received]
PHST- 2018/04/20 00:00 [revised]
PHST- 2018/04/22 00:00 [accepted]
PHST- 2018/06/12 06:00 [pubmed]
PHST- 2018/06/12 06:01 [medline]
PHST- 2018/06/12 06:00 [entrez]
AID - 10.1002/jcc.25354 [doi]
PST - ppublish
SO  - J Comput Chem. 2018 Aug 15;39(22):1779-1794. doi: 10.1002/jcc.25354. Epub 2018 
      Jun 11.