The Fourier grid Hamiltonian method based on even grid numbers

Abstract

A new grid based method to solve the Schrödinger equation is presented. The method based on the discrete Fourier transform algorithm is used to calculate bound state eigenvalues and eigenfunctions for diatomic molecules. The Hamiltonian matrix elements are calculated analytically which requires only the evaluation of the potential at certain grid points. © TÜBİTAK.