The development of the QM/MM interface and its application for the on-the-fly QM/MM nonadiabatic dynamics in JADE package: Theory, implementation, and applications

被引:2
|
作者
Huang, Haiyi [1 ,2 ,3 ,4 ]
Peng, Jiawei [1 ,2 ]
Zhang, Yulin [1 ,2 ]
Gu, Feng Long [1 ,2 ]
Lan, Zhenggang [1 ,2 ]
Xu, Chao [1 ,2 ]
机构
[1] South China Normal Univ, SCNU Environm Res Inst, Sch Environm, MOE Key Lab Environm Theoret Chem, Guangzhou 510006, Peoples R China
[2] South China Normal Univ, SCNU Environm Res Inst, Sch Environm, Guangdong Prov Key Lab Chem Pollutionand Environm, Guangzhou 510006, Peoples R China
[3] Beijing Normal Univ, Ctr Adv Mat Res, Zhuhai 519087, Peoples R China
[4] Beijing Normal Univ, Coll Chem, MOE Key Lab Theoret & Computat Photochem, Beijing 100875, Peoples R China
来源
JOURNAL OF CHEMICAL PHYSICS | 2024年 / 160卷 / 23期
基金
中国国家自然科学基金;
关键词
POLARIZABLE EMBEDDING QM/MM; COMPLEX MOLECULAR-SYSTEMS; EXCITED-STATE RELAXATION; AB-INITIO; HYBRID QUANTUM; DECAY DYNAMICS; GEOMETRY OPTIMIZATION; ENERGY-TRANSFER; GAS-PHASE; SIMULATIONS;
D O I
10.1063/5.0215036
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
Understanding the nonadiabatic dynamics of complex systems is a challenging task in computational photochemistry. Herein, we present an efficient and user-friendly quantum mechanics/molecular mechanics (QM/MM) interface to run on-the-fly nonadiabatic dynamics. Currently, this interface consists of an independent set of codes designed for general-purpose use. Herein, we demonstrate the ability and feasibility of the QM/MM interface by integrating it with our long-term developed JADE package. Tailored to handle nonadiabatic processes in various complex systems, especially condensed phases and protein environments, we delve into the theories, implementations, and applications of on-the-fly QM/MM nonadiabatic dynamics. The QM/MM approach is established within the framework of the additive QM/MM scheme, employing electrostatic embedding, link-atom inclusion, and charge-redistribution schemes to treat the QM/MM boundary. Trajectory surface-hopping dynamics are facilitated using the fewest switches algorithm, encompassing classical and quantum treatments for nuclear and electronic motions, respectively. Finally, we report simulations of nonadiabatic dynamics for two typical systems: azomethane in water and the retinal chromophore PSB3 in a protein environment. Our results not only illustrate the power of the QM/MM program but also reveal the important roles of environmental factors in nonadiabatic processes.
引用
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页数:14
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