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Simple and accurate nonadiabatic switching probability for trajectory-based molecular dynamics simul
[会议论文] 作者：Chaoyuan Zhu,
来源：2016年理论与高性能计算化学国际会议(International Conference on Theoretical 年份：2016
Trajectory-based nonadiabatic molecular dynamics simulations assume nuclear motions governed by Newton equations associate with the effective electronic pot...
Trajectory-based Nonadiabatic Molecular Dynamics Without Calculating Nonadiabatic Coupling A complet
[会议论文] 作者：Chaoyuan Zhu,
来源：第八届全国青年计算物理学术会议暨第五届全国分子反应动力学前沿领域研讨会 年份：2015
We develop a novel method to simulate analytical nonadiabatic switching probability as a function of two parameters (effective coupling and effective collision...
Trajectory-based Nonadiabatic Molecular Dynamics Without Calculating Nonadiabatic Coupling: A comple
[会议论文] 作者：Chaoyuan Zhu,
来源：第八届全国青年计算物理学术会议暨第五届全国分子反应动力学前沿领域研讨会 年份：2015
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[会议论文] 作者：Chaoyuan Zhu,
来源：第十三届全国量子化学会议 年份：2017
Newly developed global switching algorithm that does not require calculation of nonadiabatic coupling vector reduces computational cost significantly.Howeve...
[会议论文] 作者：Chaoyuan Zhu,
来源：第十五届全国化学动力学会议 年份：2017
Trajectory-based molecular dynamics(MD)simulations assume nuclear motions governed by Newton equations associated with the potential energy surfaces....
Damp-harmonic Franck-Condon simulation for the absorption and fluorescence spectra of HP and MP in s
[会议论文] 作者：Jin Lyu,Fenglong Gu,Chaoyuan Zhu,
来源：第十三届全国量子化学会议 年份：2017
Damped harmonic osc illators are ut ilized to calculate Franck-Condon factors within displaced harmonic oscillator approximat ion.This is practically done by scaling unper turbed Hess ian matr ix that...
[会议论文] 作者：Chaoyuan Zhu,Sheng Hsien Lin,Jianguo Yu,
来源：第十一届全国量子化学会议 年份：2011
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[会议论文] 作者：Chaoyuan Zhu,Jianguo Yu,Sheng Hsien Lin,
来源：第十一届全国量子化学会议 年份：2011
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Nonadiabatic trajectory surface hopping for photochemical reaction of o-nitrophenol in the low-lying
[会议论文] 作者：Chaoyuan Zhu,Jian-Guo Yu,Chao Xu,Le Yu,
来源：第14届全国化学动力学会议 年份：2015
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MRCI study of photochemical reaction mechanisms of o-nitrophenol in the low-lying singlet and triple
[会议论文] 作者：Chao Xu,Le Yu,Chaoyuan Zhu,Jian-Guo Yu,
来源：第十二届全国量子化学会议 年份：2014
By studying four low-lying electronic states of the o-nitrophenol(two-singlet S0 and S1,and two-triplet T1 and T2)with SA-CASSCF(10,10)/6-31G(d,p)and MRCI+Q/cc-pVDZ methods,we calculated equilibrium s...
New implementation of Trajectory surface hopping simulation on the photo-induced ring openingreactio
[会议论文] 作者：Yibo Lei,Huiyu Wu,Shuai Shao,Chaoyuan Zhu,
来源：第十二届全国量子化学会议 年份：2014
A new implementation of on-the-fly trajectory surface hopping(TSH)approach based on the improved Zhu-Nakamura formula is present in this paper [1].Employing this method photo-induced ring opening reac...
Nonadiabatic trajectory surface hopping for photochemical reaction of o-nitrophenol in the low-lying
[会议论文] 作者：Chao Xu,Le Yu,Chaoyuan Zhu,Jian-Guo Yu,
来源：第14届全国化学动力学会议 年份：2015
We developed nonadiabatic trajectory surface hopping algorithm without calculating nonadiabatic coupling vector for nonadiabatic processes involving in singlet excited states[1],and plus calculating s...
The Simulation of UV-Vis Absorption Spectra and Fluorescence Spectra of Organic Molecules in solvent
[会议论文] 作者：Ruihong Duan,Chaoyuan Zhu,Jianguo Yu,Sheng Hsien Lin,
来源：第十二届全国量子化学会议 年份：2014
The UV-Vis absorption and fluorescence spectra of alpha-carboline(AC)and carbazole(CZ)in different solvents,n-hexane and acetonitrile,have been simulated by using Franck-Condon simulation including in...
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