PMID- 24712779
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20150414
LR  - 20140409
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 140
IP  - 13
DP  - 2014 Apr 7
TI  - Reduced quantum dynamics with arbitrary bath spectral densities: hierarchical 
      equations of motion based on several different bath decomposition schemes.
PG  - 134106
LID - 10.1063/1.4870035 [doi]
AB  - We investigated applications of the hierarchical equation of motion (HEOM) method 
      to perform high order perturbation calculations of reduced quantum dynamics for a 
      harmonic bath with arbitrary spectral densities. Three different schemes are used 
      to decompose the bath spectral density into analytical forms that are suitable to 
      the HEOM treatment: (1) The multiple Lorentzian mode model that can be obtained 
      by numerically fitting the model spectral density. (2) The combined Debye and 
      oscillatory Debye modes model that can be constructed by fitting the 
      corresponding classical bath correlation function. (3) A new method that uses 
      undamped harmonic oscillator modes explicitly in the HEOM formalism. Methods to 
      extract system-bath correlations were investigated for the above bath 
      decomposition schemes. We also show that HEOM in the undamped harmonic oscillator 
      modes can give detailed information on the partial Wigner transform of the total 
      density operator. Theoretical analysis and numerical simulations of the 
      spin-Boson dynamics and the absorption line shape of molecular dimers show that 
      the HEOM formalism for high order perturbations can serve as an important tool in 
      studying the quantum dissipative dynamics in the intermediate coupling regime.
FAU - Liu, Hao
AU  - Liu H
AD  - Beijing National Laboratory for Molecular Sciences, State Key Laboratory for 
      Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, 
      Chinese Academy of Sciences, Zhongguancun, Beijing 100190, China.
FAU - Zhu, Lili
AU  - Zhu L
AD  - Beijing National Laboratory for Molecular Sciences, State Key Laboratory for 
      Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, 
      Chinese Academy of Sciences, Zhongguancun, Beijing 100190, China.
FAU - Bai, Shuming
AU  - Bai S
AD  - Beijing National Laboratory for Molecular Sciences, State Key Laboratory for 
      Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, 
      Chinese Academy of Sciences, Zhongguancun, Beijing 100190, China.
FAU - Shi, Qiang
AU  - Shi Q
AD  - Beijing National Laboratory for Molecular Sciences, State Key Laboratory for 
      Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, 
      Chinese Academy of Sciences, Zhongguancun, Beijing 100190, China.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2014/04/10 06:00
MHDA- 2014/04/10 06:01
CRDT- 2014/04/10 06:00
PHST- 2014/04/10 06:00 [entrez]
PHST- 2014/04/10 06:00 [pubmed]
PHST- 2014/04/10 06:01 [medline]
AID - 10.1063/1.4870035 [doi]
PST - ppublish
SO  - J Chem Phys. 2014 Apr 7;140(13):134106. doi: 10.1063/1.4870035.