部分典型量子材料中准粒子超快动力学的第一性原理研究  

First-principles study of ultrafast quasiparticle dynamics in typical quantum materials

作　　者：周亚梅 关梦雪 ZHOU YaMei;GUAN MengXue(Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement(Ministry of Education),School of Physics,Beijing Institute of Technology,Beijing 100081,China)

机构地区：[1]北京理工大学物理学院,先进光电量子结构与测量教育部重点实验室,北京100081

出　　处：《中国科学:物理学、力学、天文学》2025年第1期30-48,共19页Scientia Sinica Physica,Mechanica & Astronomica

基　　金：国家自然科学基金(编号:12304536);北京理工大学青年教师学术启动计划资助项目。

摘　　要：准粒子作为对单粒子激发背后复杂多体现象的有效描述,在理解量子材料的宏观性质中扮演着重要角色.近年来,结合超快激光技术与各类探测手段,实现了对量子态及其动力学过程的高精度监测和操纵.这不仅加深了对准粒子激发机制的理解,还有助于驱动物质进入非平衡态,从而揭示出新的物理现象,促进新型功能材料的设计和应用开发.基于实时演化含时密度泛函理论(rt-TDDFT)的计算方法,可以超越线性响应理论的限制,第一性地模拟强耦合准粒子在非平衡状态下的动力学响应,揭示由强激光诱导的高度非线性现象及其物理机制,为优化光电器件性能提供了重要的理论支持.本文通过介绍基于rt-TDDFT的Ehrenfest动力学方法的理论基础和激光激发条件下多种准粒子演化的案例研究,展示了超快激光在量子材料物性探索和操控中的巨大潜力,同时凸显了动力学模拟在非平衡态及其时域性质研究方面的关键作用.Quasiparticles are fundamental in describing the complex many-body interactions underlying single-particle excitations,playing a key role in understanding the macroscopic properties of quantum materials.Recent advancements in ultrafast laser technology,combined with various detection methods,have enabled precise monitoring and manipulation of quantum states and their dynamic processes.These developments not only enhance our comprehension of quasiparticle excitation mechanisms but also facilitate driving materials into non-equilibrium states,uncovering novel physical phenomena and advancing the design and application of innovative functional materials.The computational approach based on real-time time-dependent density functional theory(rt-TDDFT)transcends the limitations of linear response theory,enabling first-principles simulations of the dynamic response of strongly coupled quasiparticles under non-equilibrium conditions.The proposed method provides accurate predictions of highly nonlinear phenomena induced by strong laser fields,offering deeper insights into the underlying physical mechanisms.These theoretical insights are crucial for optimizing the performance of optoelectronic devices.This paper introduces the theoretical foundations of Ehrenfest dynamics within the framework of rt-TDDFT and presents case studies on the evolution of various quasiparticles under laser excitation.The results demonstrate the significant potential of ultrafast lasers for probing and controlling the properties of quantum materials,while also underscoring the vital role of dynamic simulations for studying non-equilibrium states and their time-domain characteristics.

关 键 词：准粒子 含时密度泛函理论 量子材料物性调控 

分 类 号：TB34[一般工业技术—材料科学与工程] O469[理学—凝聚态物理]