有机半导体材料以其丰富的电学、光学和磁学性质使其成为当前凝聚态物理及信息科学技术、材料物理、能源技术的研究热点。有机半导体材料中的电荷输运过程是影响器件光电等性能的关键因素，是有机材料理论与实验研究的重点之一。本项目将建立高效的量子时域模拟算法在第一性原理精度上研究大尺度有机半导体材料的电荷输运特性。将采用并行计算来大幅度提高计算效率，从而在短时间内实现对1000-10000个原子的大尺度有机半导体材料皮秒甚至纳米量级的非绝热动力学从头算模拟，藉此揭示其电荷输运机制。研究内容包括精确和高效地模拟大尺度准周期及无序有机半导体材料载流子态的动力学过程，讨论体系中的极化子效应，探讨有机半导体材料的电荷输运机制并讨论影响材料迁移率的因素等。这些研究将发展一个研究大尺度有机半导体材料电荷输运性质的新方法，其动力学过程的量子时域模拟对新能源技术如太阳能电池，固态发光，光电化学等的研究具有重要意义。

Organic semiconductors are currently hot topics of condensed matter physics, information technology, and material physics and energy science because of their rich functionality in electricity, optics and magnetism. Mechanism of charge transport in organic semiconductors is an interesting research field both in theories and experiments, and it is the important factor that affects the electrical and optical properties of organic devices. A new quantum time-domain simulation algorithm will be constructed and also will be used to simulate the charge transport in large-scale organic semiconductors. The new algorithm will be implemented in a parallel program which can deliver a thousand times speedup in quantum molecular dynamics by using massive computers. The carrier dynamic properties in organic semiconductors that contain 1000-10000 atoms will be simulated at a first-principles level for a long time to picoseconds or even nanoseconds. The research field will include: charge transport simulation and evolution of carriers in quasi-periodic and disordered large scale organic semiconductors, polaron effects in the system, mechanism of charge transport and mobility simulation in organic semiconductors, et al. The resulting program can be used to study carrier dynamics, which will be relevant to energy science like solar cells, solid-state lighting, and photo-electron chemistry. This will open up a new high efficiency research line in large-scale organic semiconductors and organic devices at a first-principles level.