Generalized Ab Initio Nonadiabatic Dynamics Simulation Methods from Molecular to Extended Systems

被引:12
作者
Xie, Bin-Bin [1 ]
Jia, Pei-Ke [1 ]
Wang, Ke-Xin [1 ]
Chen, Wen-Kai [2 ]
Liu, Xiang-Yang [3 ]
Cui, Ganglong [2 ]
机构
[1] Zhejiang Normal Univ, Hangzhou Inst Adv Studies, Hangzhou 311231, Zhejiang, Peoples R China
[2] Beijing Normal Univ, Coll Chem, Key Lab Theoret & Computat Photochem, Minist Educ, Beijing 100875, Peoples R China
[3] Sichuan Normal Univ, Coll Chem & Mat Sci, Chengdu 610068, Sichuan, Peoples R China
基金
中国国家自然科学基金;
关键词
INTERFACIAL ELECTRON-TRANSFER; EFFECTIVE NUCLEAR CHARGES; DENSITY-FUNCTIONAL THEORY; SURFACE-HOPPING PROGRAM; CURVE CROSSING PROBLEMS; BORN-OPPENHEIMER; RELAXATION DYNAMICS; CONICAL INTERSECTIONS; INTERNAL-CONVERSION; CARBON NANOTUBES;
D O I
10.1021/acs.jpca.1c10195
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Nonadiabatic dynamics simulation has become a powerful tool to describe nonadiabatic effects involved in photophysical processes and photochemical reactions. In the past decade, our group has developed generalized trajectory-based ab initio surface-hopping (GTSH) dynamics simulation methods, which can be used to describe a series of nonadiabatic processes, such as internal conversion, intersystem crossing, excitation energy transfer and charge transfer of molecular systems, and photoinduced nonadiabatic carrier dynamics of extended systems with and without spin-orbit couplings. In this contribution, we will first give a brief introduction to our recently developed methods and related numerical implementations at different computational levels. Later, we will present some of our latest applications in realistic systems, which cover organic molecules, biological proteins, organometallic compounds, periodic organic and inorganic materials, etc. Final discussion is given to challenges and outlooks of ab initio nonadiabatic dynamics simulations.
引用
收藏
页码:1789 / 1804
页数:16
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