A stochastic Schrödinger equation and matrix product state approach to carrier transport in organic semiconductors with nonlocal electron–phonon interaction

Evaluation of the charge transport property of organic semiconductors requires exact quantum dynamics simulation of large systems. We present a numerically nearly exact approach to investigate carrier transport dynamics in organic semiconductors by extending the non-Markovian stochastic Schrödinger...

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Bibliographic Details
Published in:The Journal of chemical physics 2024-08, Vol.161 (8)
Main Authors: Zhou, Liqi, Gao, Xing, Shuai, Zhigang
Format: Article
Language:English
Subjects:
Carrier transport
Charge transport
Computing time
Correlation
Current carriers
Electron phonon interactions
Equations of motion
Noise generation
Organic semiconductors
Phonons
Schrodinger equation
Semiconductors
Transport properties
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Summary:Evaluation of the charge transport property of organic semiconductors requires exact quantum dynamics simulation of large systems. We present a numerically nearly exact approach to investigate carrier transport dynamics in organic semiconductors by extending the non-Markovian stochastic Schrödinger equation with complex frequency modes to a forward–backward scheme and by solving it using the matrix product state (MPS) approach. By utilizing the forward–backward formalism for noise generation, the bath correlation function can be effectively treated as a temperature-independent imaginary part, enabling a more accurate decomposition with fewer complex frequency modes. Using this approach, we study the carrier transport and mobility in the one-dimensional Peierls model, where the nonlocal electron–phonon interaction is taken into account. The reliability of this approach was validated by comparing carrier diffusion motion with those obtained from the hierarchical equations of motion method across various parameter regimes of the phonon bath. The efficiency was demonstrated by the modest virtual bond dimensions of MPS and the low scaling of the computational time with the system size.
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0221143