High-Accurate Transparent Boundary Conditions for Time-Dependent Quantum Wave Packet Method  

应用于量子含时波包方法的高精度透明边界条件

作　　者：Yin Huang Hai-lin Zhao Syed Kazim Usman Ganiyu Ayodele Ajibade Zhi-gang Sun 黄寅;赵海林;Syed Kazim Usman;Ganiyu Ayodele Ajibade;孙志刚(中国科学院大连化学物理研究所,分子反应动力学国家重点实验室和理论计算中心,大连116023;中国科学院大学,北京100049)

机构地区：[1]State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023,China [2]University of Chinese Academy of Sciences,Beijing 100049,China

出　　处：《Chinese Journal of Chemical Physics》2020年第2期258-262,I0004,共6页化学物理学报（英文）

基　　金：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).

摘　　要：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 involves translational energy of broad range,particularly involving ultra-low energy.In this work,a new transparent boundary condition(TBC)is proposed for the time-dependent wave packet method.It in principle is of spectral accuracy when typical discrete variable representations are applied.The prominent merit of the new TBC is that its accuracy is insensitive to the translational energy distribution of the wave function,in contrast with the complex absorbing potential.Application of the new TBC is given to one-dimensional particle wave packet scatterings from a barrier with a potential well,which supports resonances states.

关 键 词：Quantum wave packet Absorbing potential Transparent boundary conditions 

分 类 号：O56[理学—原子与分子物理] O175[理学—物理]