Efficient Grid Treatment of the Time Dependent Schrodinger Equation for Laser-Driven Molecular Dynamics

作     者：Fang Li Xiangying Hao Xiaogang Li 

作者机构：Laboratory of Optical Information TechnologySchool of ScienceWuhan Institute of TechnologyWuhan 430073China 

出 版 物：《Communications in Computational Physics》 (计算物理通讯（英文）)

年 卷 期：2013年第13卷第5期

页      面：1389-1407页

核心收录：

学科分类：07[理学] 0704[理学-天文学] 0701[理学-数学] 0702[理学-物理学] 070101[理学-基础数学] 

基　　金：supported by the National Natural Science Foundation of China under Grant No.11204222 and No.11104210 

主　　题：Time-dependent Schrodinger equation(TDSE) Hydrogen molecule non-BornOppenheimer approximation 

摘      要：We present an efficient method to solve the time dependent Schrodinger equation for modeling the dynamics of diatomic molecules irradiated by intense ultrashort laser pulse without Born-Oppenheimer *** introducing a variable prolate spheroidal coordinates and discrete variable representations of the Hamiltonian,we can accurately and efficiently simulate the motion of both electronic and molecular *** accuracy and convergence of this method are tested by simulating the molecular structure,photon ionization and high harmonic generation of H_(2)^(+).