PMID- 37671965
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20230906
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 159
IP  - 9
DP  - 2023 Sep 7
TI  - Holstein polaron transport from numerically "exact" real-time quantum dynamics 
      simulations.
LID - 094113 [pii]
LID - 10.1063/5.0165532 [doi]
AB  - Numerically "exact" methods addressing the dynamics of coupled electron-phonon 
      systems have been intensively developed. Nevertheless, the corresponding results 
      for the electron mobility mudc are scarce, even for the one-dimensional (1d) 
      Holstein model. Building on our recent progress on single-particle properties, 
      here we develop the momentum-space hierarchical equations of motion (HEOM) method 
      to evaluate real-time two-particle correlation functions of the 1d Holstein model 
      at a finite temperature. We compute numerically "exact" dynamics of the 
      current-current correlation function up to real times sufficiently long to 
      capture the electron's diffusive motion and provide reliable results for mudc in a 
      wide range of model parameters. In contrast to the smooth ballistic-to-diffusive 
      crossover in the weak-coupling regime, we observe a temporally limited slow-down 
      of the electron on intermediate time scales already in the intermediate-coupling 
      regime, which translates to a finite-frequency peak in the optical response. Our 
      momentum-space formulation lowers the numerical effort with respect to existing 
      HEOM-method implementations, while we remove the numerical instabilities inherent 
      to the undamped-mode HEOM by devising an appropriate hierarchy closing scheme. 
      Still, our HEOM remains unstable at too low temperatures, for too strong 
      electron-phonon coupling, and for too fast phonons.
CI  - (c) 2023 Author(s). Published under an exclusive license by AIP Publishing.
FAU - Jankovic, Veljko
AU  - Jankovic V
AUID- ORCID: 0000-0002-0297-2167
AD  - Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 
      Belgrade, Serbia.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
SB  - IM
EDAT- 2023/09/06 12:41
MHDA- 2023/09/06 12:42
CRDT- 2023/09/06 10:03
PHST- 2023/06/29 00:00 [received]
PHST- 2023/08/14 00:00 [accepted]
PHST- 2023/09/06 12:42 [medline]
PHST- 2023/09/06 12:41 [pubmed]
PHST- 2023/09/06 10:03 [entrez]
AID - 2909736 [pii]
AID - 10.1063/5.0165532 [doi]
PST - ppublish
SO  - J Chem Phys. 2023 Sep 7;159(9):094113. doi: 10.1063/5.0165532.