PMID- 23181293
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20130314
LR  - 20121127
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 137
IP  - 19
DP  - 2012 Nov 21
TI  - Explicit system-bath correlation calculated using the hierarchical equations of 
      motion method.
PG  - 194106
LID - 10.1063/1.4766358 [doi]
AB  - The hierarchical equations of motion (HEOM) method has recently been widely 
      applied to many problems of quantum dynamics in condensed phase. It is now well 
      known that the auxiliary density operators (ADOs) in the HEOM formalism contain 
      system-bath correlations that are important in calculating various dynamical 
      properties, yet quantitative relations to explicitly calculate such correlations 
      from the ADOs are still scarce. This paper extends a previous study [Q. Shi et 
      al., J. Chem. Phys. 130, 164518 (2009)] in investigating the physical meaning of 
      ADOs to general spectral densities and lower temperature cases. Using the 
      path-integral technique, we derive exact relations between the expectation values 
      of the collective bath coordinate and the ADOs, which could be very useful in 
      investigating the correlated system-bath dynamics directly with the HEOM 
      formalism. Numerical examples concerning the evolution of the expectation values 
      of the collective bath coordinate are also presented.
FAU - Zhu, Lili
AU  - Zhu L
AD  - Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, 
      Chinese Academy of Sciences, Zhongguancun, Beijing 100190, China.
FAU - Liu, Hao
AU  - Liu H
FAU - Xie, Weiwei
AU  - Xie W
FAU - Shi, Qiang
AU  - Shi Q
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2012/11/28 06:00
MHDA- 2012/11/28 06:01
CRDT- 2012/11/28 06:00
PHST- 2012/11/28 06:00 [entrez]
PHST- 2012/11/28 06:00 [pubmed]
PHST- 2012/11/28 06:01 [medline]
AID - 10.1063/1.4766358 [doi]
PST - ppublish
SO  - J Chem Phys. 2012 Nov 21;137(19):194106. doi: 10.1063/1.4766358.