Extension of the mapped Fourier method to time-dependent problems

摘要

A numerical method is described for integration of the time-dependent Schrodinger equation within the presence of a Coulomb held. Because of the singularity at r = 0, the wave packet has to be represented on a grid with a high density of points near the origin; at the same timet because of the long-range character of the Coulomb potential, the grid must extend to large values of r. The sampling points are chosen, following E. Fattal, R. Baer, and R. Kosloff [Phys. Rev. E 53, 1217 (1996)], using a classical phase space criterion. Following those workers, the unequally spaced grid points are mapped to an equally spaced grid, allowing use of fast Fourier transform propagation methods that scale as N ln N, where N is the number of grid points. As a first test, eigenenergies for the hydrogen atom are extracted from short-time segments of the electronic wave-packet autocorrelation function; high accuracy is obtained by using the filter-diagonalization method,As a second test, the ionization rate of the hydrogen atom resulting from a half-cycle pulse is calculated. These results are in excellent agreement with earlier calculations. [S1063-651X(99)14210-7]. [References: 49]