Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] acbp_v1_0.gz(9 Kbytes)
Manuscript Title: Two computer programs for solving the Schrodinger equation for bound state eigenvalues and eigenfunctions using the Fourier Grid Hamiltonian method.
Authors: G.G. Balint-Kurti, C.L. Ward, C.C. Marston
Program title: FGHEVEN
Catalogue identifier: ACBP_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 67(1991)285
Programming language: Fortran.
Computer: IBM 3090.
Operating system: CMS.
RAM: 1000K words
Word size: 64
Keywords: General purpose, Differential equation, Bound states, Eigenvalues, Eigenfunctions, Schrodinger equation.
Classification: 4.3.

Nature of problem:
The program solves the one dimensional Schrodinger equation numerically to any desired degree of accuracy. The solutions are needed in molecular spectroscopy, molecular scattering theory and photodissociat- ion theory. They may also be used as a component of a more extensive code for solving the Schrodinger equation in more than one dimension.

Solution method:
A regular grid of points is defined which spans the region of interest. A simple hamiltonian matrix is then calculated, requiring only the evaluation of a few cosine functions and the value of the potential on the grid points (V(xi)). The eigenvalues and eigenvectors of this matrix are then found. The eigenvalues which lie below the asymptotic value of the potential (V(x=infinity)) are the bound state energies and the corresponding eigenvectors are the eigenfunctions evaluated at the grid points. This extended below to encompass the situation where an even number of grid points is used. In the present computer code we use some subroutines from the EISPACK package to find the necessary eigen- values and eigenvectors.

The Schrodinger equation must be in one dimension only and the coordinate involved must correspond to a radial or length type coordinate. The potential must possess a minimum and at short distances it must be very large and positive (repulsive). The number of grid points must be even.

Running time:
10 seconds.