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cond-mat.mtrl-sci2024
High-precision Quantum Monte-Carlo study of charge transport in a lattice model of molecular organic semiconductors
Pavel Buividovich, Johann Ostmeyer, Alessandro Troisi
We use first-principle Quantum Monte-Carlo (QMC) simulations and numerical exact diagonalization to analyze the low-frequency charge carrier mobility within a simple tight-binding…
cond-mat.mtrl-sci2023
First-principle quantum Monte-Carlo study of charge carrier mobility in organic molecular semiconductors
Johann Ostmeyer, Tahereh Nematiaram, Alessandro Troisi +1
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 Car…