Program for quantum wave-packet dynamics with time-dependent potentials

We present a program to simulate the dynamics of a wave packet interacting with a time-dependent potential. The time-dependent Schrödinger equation is solved on a one-, two-, or three-dimensional spatial grid using the split operator method. The program can be compiled for execution either on a single processor or on a distributed-memory parallel computer.Program summaryProgram title: wavepacketCatalogue identifier: AEQW_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEQW_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.: 7231No. of bytes in distributed program, including test data, etc.: 232209Distribution format: tar.gzProgramming language: C (iso C99).Computer: Any computer with an iso C99 compiler (e.g, gcc [1]).Operating system: Any.Has the code been vectorized or parallelized?: Yes, parallelized using MPI. Number of processors: from 1 to the number of grid points along one dimension.RAM: Strongly dependent on problem size. See text for memory estimates.Classification: 2.7.External routines: fftw [2], mpi (optional) [3]Nature of problem:Solves the time-dependent Schrödinger equation for a single particle interacting with a time-dependent potential.Solution method:The wave function is described by its value on a spatial grid and the evolution operator is approximated using the split-operator method [4, 5], with the kinetic energy operator calculated using a Fast Fourier Transform.Unusual features:Simulation can be in one, two, or three dimensions. Serial and parallel versions are compiled from the same source files.Running time:Strongly dependent on problem size. The example provided takes only a few minutes to run.References:[1]http://gcc.gnu.org[2]http://www.fftw.org[3]http://www.mpi-forum.org[4]M.D. Feit, J.A. Fleck Jr., A. Steiger, Solution of the Schrödinger equation by a spectral method, J. Comput. Phys. 47 (1982) 412–433.[5]M.D. Feit, J.A. Fleck Jr., Solution of the Schrödinger equation by a spectral method II: vibrational energy levels of triatomic molecules, J. Chem. Phys. 78 (1) (1983) 301–308.