A program for performing exact quantum dynamics calculations using cylindrical polar coordinates: A nanotube application

Abstract A program that uses the time-dependent wavepacket method to study the motion of structureless particles in a force field of quasi-cylindrical symmetry is presented here. The program utilises cylindrical polar coordinates to express the wavepacket, which is subsequently propagated using a Chebyshev expansion of the Schrödinger propagator. Time-dependent exit flux as well as energy-dependent S matrix elements can be obtained for all states of the particle (describing its angular momentum compon... Title of program: CYLWAVE Catalogue Id: AECL_v1_0 Nature of problem Time evolution of the state of a structureless particle in a quasicylindrical potential Versions of this program held in the CPC repository in Mendeley Data AECL_v1_0; CYLWAVE; 10.1016/j.cpc.2008.10.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)本文提出了一款程序，该程序采用时变波包方法来研究在准圆柱对称力场中无结构粒子的运动。程序利用圆柱极坐标来表达波包，随后通过使用切比雪夫展开的薛定谔传播子进行传播。可获取粒子所有状态的时变输出通量以及与能量相关的S矩阵元素，这些元素描述了粒子的角动量分量。