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Manuscript Title: Program for quantum wave-packet dynamics with time-dependent potentials
Authors: C.M. Dion, A. Hashemloo, G. Rahali
Program title: wavepacket
Catalogue identifier: AEQW_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 185(2014)407
Programming language: C (iso C99).
Computer: Any computer with an iso C99 compiler (e.g, gcc [1]).
Operating system: Any.
Has the code been vectorised 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.
Keywords: Wave-packet dynamics, Time-dependent Schrödinger equation, Ion trap, Laser control.
PACS: 02.60.Cb, 37.10.Ty, 33.80.-b.
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.

[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.