First-principle quantum Monte-Carlo study of charge carrier mobility in organic molecular semiconductors

Abstract

We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of phonons and either a single or multiple charge carriers without any tunable parameters. We introduce a number of algorithmic improvements, including efficient Metropolis updates for phonon fields based on analytic insights, which lead to negligible autocorrelation times and allow to reach sub-permille precisions at small computational cost of $O(1)$ CPU-hour. Our simulations produce charge mobility estimates that are in good agreement with experiment and that also justify the phenomenological Transient Localisation approach.

6 + 15 pages, 10 figures; v2: published version

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Cited by in corpus (4)

• Charge transport limited by nonlocal electron-phonon interaction. II. Numerically exact quantum dynamics in the slow-phonon regime
• Kekulé valence bond order in the honeycomb lattice optical Su-Schrieffer-Heeger Model and its relevance to Graphene
• Minimal Autocorrelation in Hybrid Monte Carlo simulations using Exact Fourier Acceleration
• Quantum-classical study of charge transport in organic semiconductors with multiple low-frequency vibrational modes