An efficient Chebyshev-Lanczos method for obtaining eigensolutions of the Schrödinger equation on a grid (Q1924696)

The time-dependent Schrödinger equation (used in atomic and molecular physics) is considered. A grid method is developed to obtain its eigenvalues and eigenfunctions. It employs the block-Lanczos method with selective orthogonalization to a Chebyshev approximation of \(\exp(-H/ \Delta)\), \(\Delta\) is the range of eigenvalues of interest. With this choice a preferential convergence for the eigenvectors corresponding to the low-lying eigenvalues of \(H\) can be obtained. Accurate propagation in time is not required. The grid, Chebyshev, and Lanczos methods are reviewed. The method developed is applied to one-dimensional (the Malfliet-Tjon potential, the Morse oscillator, the anharmonic sextic oscillator), two-dimensional (the Henon-Heiles potential, the two coupled anharmonic oscillators), and three-dimensional (the isotropic three-dimensional harmonic oscillator, three coupled anharmonic oscillators) examples.