PMID- 35933192
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220808
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 157
IP  - 5
DP  - 2022 Aug 7
TI  - A simple improved low temperature correction for the hierarchical equations of 
      motion.
PG  - 054108
LID - 10.1063/5.0100365 [doi]
AB  - The study of open system quantum dynamics has been transformed by the 
      hierarchical equations of motion (HEOM) method, which gives the exact dynamics 
      for a system coupled to a harmonic bath at arbitrary temperature and system-bath 
      coupling strength. However, in its standard form, this method is only consistent 
      with the weak-coupling quantum master equation at all temperatures when many 
      auxiliary density operators are included in the hierarchy, even when low 
      temperature corrections are included. Here, we propose a new low temperature 
      correction scheme for the termination of the hierarchy based on Zwanzig 
      projection, which alleviates this problem and restores consistency with the 
      weak-coupling master equation with a minimal hierarchy. The utility of the new 
      correction scheme is demonstrated on a range of model systems, including the 
      Fenna-Matthews-Olson complex. The new closure is found to improve convergence of 
      the HEOM even beyond the weak-coupling limit and is very straightforward to 
      implement in existing HEOM codes.
FAU - Fay, Thomas P
AU  - Fay TP
AUID- ORCID: 0000-0003-0625-731X
AD  - Department of Chemistry, University of California, Berkeley, California 94720, 
      USA.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
SB  - IM
EDAT- 2022/08/07 06:00
MHDA- 2022/08/07 06:01
CRDT- 2022/08/06 22:03
PHST- 2022/08/06 22:03 [entrez]
PHST- 2022/08/07 06:00 [pubmed]
PHST- 2022/08/07 06:01 [medline]
AID - 10.1063/5.0100365 [doi]
PST - ppublish
SO  - J Chem Phys. 2022 Aug 7;157(5):054108. doi: 10.1063/5.0100365.