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

Published: 1 March 2009| Version 1 | DOI: 10.17632/d3fhc7pt2r.1
Dimitris Skouteris, Osvaldo Gervasi, Antonio Laganà


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)



Physical Chemistry, Molecular Physics, Computational Physics