Two computer programs for solving the Schrödinger equation for bound-state eigenvalues and eigenfunctions using the Fourier grid Hamiltonian method

Published: 1 January 1991| Version 1 | DOI: 10.17632/xjxvvsrdjb.1
Gabriel G. Balint-Kurti,
Christopher L. Ward,
C. Clay Marston


Abstract Two computer programs (FGHEVEN and FGHFFT) for solving the one-dimensional Schrödinger equation for bound-state eigenvalues and eigenfunctions are presented. Both computer programs are based on the Fourier grid Hamiltonian method (J. Chem. Phys. 91 (1989) 3571). The method is exceptionally simple and robust. It relies on using the momentum representation for the kinetic energy operator and the coordinate representation for the potential energy. The first computer program (FGHEVEN) is based on... Title of program: FGHFFT Catalogue Id: ACBQ_v1_0 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 photodissoci- ation theory. They may also be used as a component of a more extensive code for solving the Schrodinger equation in more than one dimension. Versions of this program held in the CPC repository in Mendeley Data acbq_v1_0; FGHFFT; 10.1016/0010-4655(91)90023-E This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Computational Physics, Computational Method