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Interpretation of Adiabatic and Diabatic Populations from Trajectories of Branching Corrected Surface Hopping: 《Chinese Journal of Chemical Physics》2022年第3期488-498,I0002,共12页Xin Guo Jiabo Xu Guijie Li Linjun Wang; supported by the National Natural Science Foundation of China(No.21922305 and No.21873080)。; The branching corrected surface hopping(BCSH)has been demonstrated as a robust approach to improve the performance of the traditional fewest switches surface hopping(FSSH)for nonadiabatic dynamics simulations of stand...; 关键词：Surface hopping Trajectory analysis Time-dependent population Branching correction

Time-Dependent Quantum Wave Packet Calculation for Reaction S-(^(2)P)+H_(2)(^(1)∑_(g)^(+))→SH-(^(1)∑)+H(^(2)S) on Ab Initio Potential Energy Surface: 《Chinese Journal of Chemical Physics》2022年第2期338-344,I0003,共8页Hong-yu Ma Cheng-yuan Zhang Yu-zhi Song Feng-cai Ma Yong-qing Li; supported by Liao Ning Revitalization Talents Program(No.XLYC2007094);the Liaoning Bai Qian Wan Talents Program,the Natural Science Foundation of Liaoning Province(No.2020-BS083);the National Natural Science Foundation of China(No.11874241)。; The time-dependent wave packet propagation method was applied to investigate the dynamic behaviours of the reaction S-(^(2)P)+H_(2)(^(1)∑_(g)^(+))→SH-(^(1)∑)+H(^(2)S)based on the electronic ground state(^(2)A′)pot...; 关键词：Potential energy surface Time-dependent wave packet Reaction probability Integral cross section

Time-Dependent Density Matrix Renormalization Group Coupled with n-Mode Representation Potentials for the Excited State Radiationless Decay Rate:Formalism and Application to Azulene: 《Chinese Journal of Chemical Physics》2021年第5期565-582,I0002,I0003,共20页Jia-jun Ren Yuan-heng Wang Wei-tang Li Tong Jiang Zhi-gang Shuai; supported by the National Natural Science Foundation of China through the Project "Science Center for Luminescence from Molecular Aggregates(SCELMA)" (No.21788102);the Ministry of Science and Technology of China through the National Key R&D Plan (No.2017YFA0204501);supported by the National Natural Science Foundation of China (No.22003029); We propose a method for calculating the nonradiative decay rates for polyatomic molecules including anharmonic effects of the potential energy surface(PES)in the Franck-Condon region.The method combines the n-mode rep...; 关键词：Time-dependent density matrix renormalization group method Nonradiative decay rate Quantum dynamics Matrix product state

High-Accurate Transparent Boundary Conditions for Time-Dependent Quantum Wave Packet Method: 《Chinese Journal of Chemical Physics》2020年第2期258-262,I0004,共6页Yin Huang Hai-lin Zhao Syed Kazim Usman Ganiyu Ayodele Ajibade Zhi-gang Sun; supported by the National Natural Science Foundation of China (No.21733006,No.21825303 and No.21688102);the Strategic Priority Research Program of Chinese Academy of Sciences (No.XDB17010200).; Complex absorbing potential is usually required in a time-dependent wave packet method to accomplish the calculation in a truncated region.Usually it works effectively but becomes inefficient when the wave function in...; 关键词：Quantum wave packet Absorbing potential Transparent boundary conditions

Inverted Solvatochromic Stokes Shift in GFP-like Chromophores with Extended Conjugation: 《Chinese Journal of Chemical Physics》2018年第4期599-607,616,共10页Hang Hu Charles H.Wolstenholme Xin Zhang Xiaosong Li; supported by US National Science Foundation(CHE-1565520) to X. Li;funded by the STF at the University of Washington;the National Science Foundation (MRI-1624430).; Chrornophore structures inspired by natural green fluorescent protein （GFP） play an im- portant role in the field of bio-irnaging. In this work, photochemical properties of a new class of GFP-like chromophores are i...; 关键词：Green fluorescent protein Solvatochrornic shift Stokes shift Time-dependentdensity functional theory Polarizable continuum model

An Exact Propagator for Solving the Triatomic Reactive Schrodinger Equation: 《Chinese Journal of Chemical Physics》2017年第6期761-770,I0003,共11页李学明孙志刚; The exact short time propagator, in a form similar to the Crank-Nicholson method but in the spirit of spectrally transformed Hamiltonian, was proposed to solve the triatomic reactive time-dependent schrodinger equatio...; 关键词：Time-dependent wavepacket method Spectral difference Spectrally transformed Hamiltonian Exact short time propagator Reactive scattering

Low-Storage Runge-Kutta Method for Simulating Time-Dependent Quantum Dynamics: 《Chinese Journal of Chemical Physics》2017年第3期277-286,I0001,共11页严运安; This work is supported by the National Natural Science Foundation of China （No.21373064）, the Program for Innovative Research Team of Guizhou Province （No.QKTD[2014]4021）, and the Natural Sci- entific Foundation from Guizhou Provincial Department of Education （No.ZDXK[2014]IS）. All the calculations were performed at Guizhou Provincial High- Performance Computing Center of Condensed Mate- rials and Molecular Simulation in Guizhou Education University.; A wide range of quantum systems are time-invariant and the corresponding dynamics is dic- tated by linear differential equations with constant coefficients. Although simple in math- ematical concept, the integration o...; 关键词：Low-storage Runge-Kutta Autonomous linear differential equation Time-dependent dynamics Time-invariant Hamiltonian

Hermiticity of Hamiltonian Matrix using the Fourier Basis Sets in Bond-Bond-Angle and Radau Coordinates: 《Chinese Journal of Chemical Physics》2016年第1期112-122,I0002,共12页于德权黄鹤 Gunnar Nyman 孙志刚; This work was supported by the National Basic Research Program of China （No.2013CB922200）, the National Natural Science Foundation of China （No.21222308, No.21103187, and No.21133006）, the Chinese Academy of Sciences, and the Key Research Program of the Chinese Academy of Sciences.; In quantum calculations a transformed Hamiltonian is often used to avoid singularities in a certain basis set or to reduce computation time. We demonstrate for the Fourier basis set that the Hamiltonian can not be arb...; 关键词：Discrete variable representation HERMITICITY Time-dependent wavepacket method Absorption spectra

Quantum Dynamics of Li+HF/DF Reaction Investigated by a State-to-State Time-dependent Wave Packet Approach: 《Chinese Journal of Chemical Physics》2015年第4期-,共11页Wen-tao Li Mao-du Chen Zhi-gang Sun; the National Basic Research Program of China，the National Natural Science Foundation of China，the Chinese Academy of Sciences, and the Key Research Program of Chinese Academy of Sciences; 关键词：Quantum wavepacket Integral and differential cross section Reaction rate constant Li+HF/DF Isotope effect

Spin-Unrestricted Multi-Configuration Time-Dependent Hartree Fock Theory: 《Chinese Journal of Chemical Physics》2014年第2期175-180,I0003,共7页李文亮卞继承杨磊; Based on spin-unrestricted hartree fock theory, we present the spin unrestricted multi- configuration time dependent hartree lock theory （UMCTDHF） to describe the electron correlation dynamics of systems interacting...; 关键词：Multi-configuration time dependent hartree fock theory Electron-electroncorrelated Strong laser field Spin-unrestricted

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