勷勤数学•专家报告

题      目：A Graph Random Walk Method for Calculating Time-of-flight Charge Mobility in Multiscale Model Organic Semiconductors

报  告  人： 陈仲权 博士  (邀请人：陈艳男)

                                    埃因霍温理工大学

时      间： 5月25日  16：30-17:30

地     点：数科院西楼二楼会议室

报告人简介:

       陈仲权在中山大学获得化学与应用数学学士学位。之后，他在萨斯喀彻温大学获得计算化学硕士学位，其研究方向为玻璃态二元Lennard-Jones纳米粒子相变过程动力学。2025年，他于埃因霍温理工大学（TU/e）数学与计算机科学系获得博士学位。他的博士论文题为《多尺度电荷传输网络：定量分析与结构表征》，旨在开发多尺度模型以研究无序分子体系中的电荷传输现象。相关成果发表在SIAM和Phy. Rev. B等期刊。

摘      要：

       Charge transport networks provide a powerful framework to model electron and hole dynamics in amorphous semiconductors, where structural disorder translates into electronic disorder, leading to localized molecular wavefunctions. In this representation, molecules are treated as nodes, and the directed edges encode charge transition rates—spanning over ten orders of magnitude—derived from first-principles calculations. While charge mobility can be estimated via kinetic Monte Carlo (KMC) simulations, convergence often suffers due to the wide distribution of transition rates and charge trapping effects. In this talk, I present a graph random walk (GRW) approach [1] that enables direct evaluation of the expected hitting times of collecting nodes. This formulation reduces the problem to solving a sparse linear system, offering a more stable and efficient alternative to traditional methods based on explicit time evolution of high-dimensional master equations or computationally intensive KMC simulations.

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