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.
Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors
Note: This paper is part of the JCP Special Topic on Photosynthetic Light-Harvesting and Energy Conversion.
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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