A new diagrammatic quantum Monte Carlo approach is proposed to deal with the imaginary time propagator involving both dynamic disorder (i.e., electron–phonon interactions) and static disorder of local or nonlocal nature in a unified and numerically exact way. The establishment of the whole framework relies on a general reciprocal-space expression and a generalized Wick’s theorem for the static disorder. Since the numerical cost is independent of the system size, various physical quantities, such as the thermally averaged coherence, Matsubara one-particle Green’s function, and current autocorrelation function, can be efficiently evaluated in the thermodynamic limit (infinite in the system size). The validity and performance of the proposed approach are systematically examined in a broad parameter regime. This approach, combined with proper numerical analytic continuation methods and first-principles calculations, is expected to be a versatile tool toward the calculation of various transport properties, such as mobilities in realistic semiconductors involving multiple electronic energy bands, high-frequency optical and low-frequency acoustic phonons, different forms of dynamic and static disorders, and anisotropy.
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28 May 2022
Research Article|
May 26 2022
Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors
Special Collection:
Photosynthetic Light-Harvesting and Energy Conversion
Yu-Chen Wang;
Yu-Chen Wang
State Key Laboratory of Physical Chemistry of Solid Surfaces, iCHEM, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University
, Xiamen 361005, People’s Republic of China
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Yi Zhao
Yi Zhao
a)
State Key Laboratory of Physical Chemistry of Solid Surfaces, iCHEM, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University
, Xiamen 361005, People’s Republic of China
a)Author to whom correspondence should be addressed: yizhao@xmu.edu.cn
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a)Author to whom correspondence should be addressed: yizhao@xmu.edu.cn
Note: This paper is part of the JCP Special Topic on Photosynthetic Light-Harvesting and Energy Conversion.
J. Chem. Phys. 156, 204116 (2022)
Article history
Received:
March 11 2022
Accepted:
May 09 2022
Citation
Yu-Chen Wang, Yi Zhao; Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors. J. Chem. Phys. 28 May 2022; 156 (20): 204116. https://doi.org/10.1063/5.0091124
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