2025/11/15 by Tanasković, Darko, Makrushin, Maksim, Mitrić, Petar
#FOS: Physical sciences #Strongly Correlated Electrons (cond-mat.str-el)
paper · doi:10.48550/arxiv.2511.11981
Building on the recent success of a quantum-classical method for computing transport properties in the Holstein model with a single phonon mode [Phys. Rev. B \bf 111, L161105 (2025)], we now assess its reliability in more realistic scenarios involving multiple phonon modes in the Holstein model, as well as single- and multi-mode Peierls models. For parameters relevant to the prototypical organic semiconductor rubrene, we compute the frequency-dependent charge mobility and find excellent agreement with results from the state-of-the-art hierarchical equations of motion method. These results show that the method, previously validated only for the single-mode Holstein model, preserves quantitative accuracy in substantially more complex and material-relevant regimes. Our microscopic approach complements the phenomenological transient-localization theory and is readily applicable to realistic electron-phonon Hamiltonians.