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

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 component along the nanotube axis and the excitation of the radial degree of freedom in the cylinder). The program has been used to study the motion of an H atom across a carbon nanotube.

Program summary

Program title: CYLWAVECatalogue identifier: AECL_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECL_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 3673No. of bytes in distributed program, including test data, etc.: 35 237Distribution format: tar.gzProgramming language: Fortran 77Computer: RISC workstationsOperating system: UNIXRAM: 120 MBytesClassification: 16.7, 16.10External routines: SUNSOFT performance library (not essential) TFFT2D.F (Temperton Fast Fourier Transform), BESSJ.F (from Numerical Recipes, for the calculation of Bessel functions) (included in the distribution file).Nature of problem: Time evolution of the state of a structureless particle in a quasicylindrical potential.Solution method: Time dependent wavepacket propagation.Running time: 50000 secs. The test run supplied with the distribution takes about 10 minutes to complete.