PMID- 35291776
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220316
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 156
IP  - 10
DP  - 2022 Mar 14
TI  - Collective bath coordinate mapping of "hierarchy" in hierarchical equations of 
      motion.
PG  - 104104
LID - 10.1063/5.0082936 [doi]
AB  - The theory of hierarchical equations of motion (HEOM) is one of the standard 
      methods to give exact evaluations of the dynamics as coupled to harmonic 
      oscillator environments. However, the theory is numerically demanding due to its 
      hierarchy, which is the set of auxiliary elements introduced to capture the 
      non-Markovian and non-perturbative effects of environments. When system-bath 
      coupling becomes relatively strong, the required computational resources and 
      precision move beyond the regime that can be currently handled. This article 
      presents a new representation of HEOM theory in which the hierarchy is mapped 
      into a continuous space of a collective bath coordinate and several auxiliary 
      coordinates as the form of the quantum Fokker-Planck equation. This 
      representation gives a rigorous time evolution of the bath coordinate 
      distribution and is more stable and efficient than the original HEOM theory, 
      particularly when there is a strong system-bath coupling. We demonstrate the 
      suitability of this approach to treat vibronic system models coupled to 
      environments.
FAU - Ikeda, Tatsushi
AU  - Ikeda T
AUID- ORCID: s0000000238675770
AD  - Department of Chemical System Engineering, The University of Tokyo, Tokyo 
      113-8656, Japan.
FAU - Nakayama, Akira
AU  - Nakayama A
AUID- ORCID: s0000000273300317
AD  - Department of Chemical System Engineering, The University of Tokyo, Tokyo 
      113-8656, Japan.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
SB  - IM
EDAT- 2022/03/17 06:00
MHDA- 2022/03/17 06:01
CRDT- 2022/03/16 05:39
PHST- 2022/03/16 05:39 [entrez]
PHST- 2022/03/17 06:00 [pubmed]
PHST- 2022/03/17 06:01 [medline]
AID - 10.1063/5.0082936 [doi]
PST - ppublish
SO  - J Chem Phys. 2022 Mar 14;156(10):104104. doi: 10.1063/5.0082936.