AI 中文总结
研究激光驱动固体中相干电子动力学的不可逆过程，开发耗散rt-TDDFT框架，通过自能衍生碰撞积分纳入电子-声子相互作用，可模拟实际晶体材料中的弛豫等过程，提供实用的第一性原理途径。
AI 中文摘要
实时含时密度泛函理论可对激光驱动固体中的相干电子动力学进行第一性原理描述，但其酉形式无法捕捉驱动激发载流子达到平衡的不可逆散射、弛豫和退相干过程。本文开发了一种耗散rt-TDDFT框架，其中第一性原理电子-声子相互作用通过玻恩-马尔可夫近似内的自能衍生碰撞积分进入约化单粒子密度矩阵的演化。该方法保留了电子系统的量子相干实时传播，同时引入声子介导的跃迁，在能量和晶体动量上重新分布载流子，从而纳入了实际材料中负责弛豫的微观动量转移过程。所得框架为模拟实际晶体材料中的弛豫、退相干和时间分辨光谱特征提供了一条实用的第一性原理途径。
英文摘要
Real-time time-dependent density functional theory provides a first-principles description of coherent electron dynamics in laser-driven solids, but its unitary formulation cannot capture the irreversible scattering, relaxation, and decoherence processes that drive excited carriers toward equilibrium. Here, we develop a dissipative rt-TDDFT framework in which first-principles electron-phonon interactions enter the evolution of the reduced one-body density matrix through self-energy-derived collision integrals within the Born-Markov approximation. The approach retains the quantum-coherent real-time propagation of the electronic system while introducing phonon-mediated transitions that redistribute carriers in energy and crystal momentum, thereby incorporating the microscopic momentum-transfer processes responsible for relaxation in real materials. The resulting framework provides a practical first-principles route to simulate relaxation, decoherence, and time-resolved spectroscopic signatures in realistic crystalline materials.
