标题： 高精度量子蒙特卡罗方法对分子有机半导体格点模型中电荷输运的研究所 显示英文标题

标题： High-precision Quantum Monte-Carlo study of charge transport in a lattice model of molecular organic semiconductors

摘要： 我们使用第一性原理量子蒙特卡罗（QMC）模拟和数值精确对角化来分析分子有机半导体在二维三角晶格上的简单紧束缚模型中的低频电荷载流子迁移率。这些化合物具有瞬时局域化，这是一种由动态无序驱动的不寻常的电荷传输机制。讨论了从第一性原理研究电荷载流子在低频/长时间极限下的瞬时局域化的挑战。我们证明，将高精度QMC数据与基于声子场静态无序近似的频率依赖电荷载流子迁移率先验估计相结合，可以改进低频极限下的迁移率估计。我们还指出，有机半导体中电荷迁移率的简单弛豫时间近似与QMC数据不一致。强调了电荷传输与夸克-胶子等离子体中的电荷传输之间的物理相似性。 显示英文摘要

摘要： 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 model of molecular organic semiconductors on a two-dimensional triangular lattice. These compounds feature transient localization, an unusual charge transport mechanism driven by dynamical disorder. The challenges of studying the transient localization of charge carriers in the low-frequency/long-time limit from first principles are discussed. We demonstrate that a combination of high-precision QMC data with prior estimates of frequency-dependent charge carrier mobility based on the static disorder approximation for phonon fields allows for improved estimates of mobility in the low-frequency limit. We also point out that a simple relaxation time approximation for charge mobility in organic semiconductors is not consistent with the QMC data. Physical similarities with charge transport in quark-gluon plasma are highlighted.