PMID- 32486654
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20200603
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 152
IP  - 20
DP  - 2020 May 29
TI  - Generalization of the hierarchical equations of motion theory for efficient 
      calculations with arbitrary correlation functions.
PG  - 204101
LID - 10.1063/5.0007327 [doi]
AB  - The hierarchical equations of motion (HEOM) theory is one of the standard methods 
      to rigorously describe open quantum dynamics coupled to harmonic environments. 
      Such a model is used to capture non-Markovian and non-perturbative effects of 
      environments appearing in ultrafast phenomena. In the regular framework of the 
      HEOM theory, the environment correlation functions are restricted to linear 
      combinations of exponential functions. In this article, we present a new 
      formulation of the HEOM theory including treatment of non-exponential correlation 
      functions, which enables us to describe general environmental effects more 
      efficiently and stably than the original theory and other generalizations. The 
      library and its Python binding we developed to perform simulations based on our 
      approach, named LibHEOM and PyHEOM, respectively, are provided as the 
      supplementary material.
FAU - Ikeda, Tatsushi
AU  - Ikeda T
AUID- ORCID: 0000000238675770
AD  - Department of Chemistry, Princeton University, Washington Road, Princeton, New 
      Jersey 08544, USA.
FAU - Scholes, Gregory D
AU  - Scholes GD
AD  - Department of Chemistry, Princeton University, Washington Road, Princeton, New 
      Jersey 08544, USA.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
SB  - IM
EDAT- 2020/06/04 06:00
MHDA- 2020/06/04 06:01
CRDT- 2020/06/04 06:00
PHST- 2020/06/04 06:00 [entrez]
PHST- 2020/06/04 06:00 [pubmed]
PHST- 2020/06/04 06:01 [medline]
AID - 10.1063/5.0007327 [doi]
PST - ppublish
SO  - J Chem Phys. 2020 May 29;152(20):204101. doi: 10.1063/5.0007327.