PMID- 34240893
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20210712
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 154
IP  - 19
DP  - 2021 May 21
TI  - Efficient propagation of the hierarchical equations of motion using the Tucker 
      and hierarchical Tucker tensors.
PG  - 194104
LID - 10.1063/5.0050720 [doi]
AB  - We develop new methods to efficiently propagate the hierarchical equations of 
      motion (HEOM) by using the Tucker and hierarchical Tucker (HT) tensors to 
      represent the reduced density operator and auxiliary density operators. We first 
      show that by employing the split operator method, the specific structure of the 
      HEOM allows a simple propagation scheme using the Tucker tensor. When the number 
      of effective modes in the HEOM increases and the Tucker representation becomes 
      intractable, the split operator method is extended to the binary tree structure 
      of the HT representation. It is found that to update the binary tree nodes 
      related to a specific effective mode, we only need to propagate a short matrix 
      product state constructed from these nodes. Numerical results show that by 
      further employing the mode combination technique commonly used in the 
      multi-configuration time-dependent Hartree approaches, the binary tree 
      representation can be applied to study excitation energy transfer dynamics in a 
      fairly large system including over 10(4) effective modes. The new methods may 
      thus provide a promising tool in simulating quantum dynamics in condensed phases.
FAU - Yan, Yaming
AU  - Yan Y
AD  - Beijing National Laboratory for Molecular Sciences, State Key Laboratory for 
      Structural Chemistry of Unstable and Stable Species, CAS Research/Education 
      Center for Excellence in Molecular Sciences, Institute of Chemistry, Chinese 
      Academy of Sciences, Zhongguancun, Beijing 100190, China; University of Chinese 
      Academy of Sciences, Beijing 100049, China; and Physical Science Laboratory, 
      Huairou National Comprehensive Science Center, Beijing 101407, China.
FAU - Xu, Meng
AU  - Xu M
AUID- ORCID: 0000000224400645
AD  - Beijing National Laboratory for Molecular Sciences, State Key Laboratory for 
      Structural Chemistry of Unstable and Stable Species, CAS Research/Education 
      Center for Excellence in Molecular Sciences, Institute of Chemistry, Chinese 
      Academy of Sciences, Zhongguancun, Beijing 100190, China; University of Chinese 
      Academy of Sciences, Beijing 100049, China; and Physical Science Laboratory, 
      Huairou National Comprehensive Science Center, Beijing 101407, China.
FAU - Li, Tianchu
AU  - Li T
AD  - Beijing National Laboratory for Molecular Sciences, State Key Laboratory for 
      Structural Chemistry of Unstable and Stable Species, CAS Research/Education 
      Center for Excellence in Molecular Sciences, Institute of Chemistry, Chinese 
      Academy of Sciences, Zhongguancun, Beijing 100190, China; University of Chinese 
      Academy of Sciences, Beijing 100049, China; and Physical Science Laboratory, 
      Huairou National Comprehensive Science Center, Beijing 101407, China.
FAU - Shi, Qiang
AU  - Shi Q
AUID- ORCID: 0000000290462924
AD  - Beijing National Laboratory for Molecular Sciences, State Key Laboratory for 
      Structural Chemistry of Unstable and Stable Species, CAS Research/Education 
      Center for Excellence in Molecular Sciences, Institute of Chemistry, Chinese 
      Academy of Sciences, Zhongguancun, Beijing 100190, China; University of Chinese 
      Academy of Sciences, Beijing 100049, China; and Physical Science Laboratory, 
      Huairou National Comprehensive Science Center, Beijing 101407, China.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
SB  - IM
EDAT- 2021/07/10 06:00
MHDA- 2021/07/10 06:01
CRDT- 2021/07/09 12:11
PHST- 2021/07/09 12:11 [entrez]
PHST- 2021/07/10 06:00 [pubmed]
PHST- 2021/07/10 06:01 [medline]
AID - 10.1063/5.0050720 [doi]
PST - ppublish
SO  - J Chem Phys. 2021 May 21;154(19):194104. doi: 10.1063/5.0050720.