Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aeqw_v1_0.tar.gz(226 Kbytes)|
|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 ).|
|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.|
External routines: fftw , mpi (optional) 
Nature of problem:
Solves the time-dependent Schrödinger equation for a single particle interacting with a time-dependent potential.
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.
Simulation can be in one, two, or three dimensions. Serial and parallel versions are compiled from the same source files.
Strongly dependent on problem size. The example provided takes only a few minutes to run.
|||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.|
|||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.|
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