Title: A discrete time-dependent method for metastable atoms and molecules in intense fields
Author(s): Peng L.Y., McCann J.F., Dundas D., Taylor K.T., Williams I.D.
Journal Of Chemical Physics, 120, No. 21, pp. 10046-10055 (JUN 1 2004)
The full-dimensional time-dependent Schrodinger equation for the electronic dynamics of single-electron systems in intense external fields is solved directly using a discrete method. Our approach combines the finite-difference and Lagrange mesh methods. The method is applied to calculate the quasienergies and ionization probabilities of atomic and molecular systems in intense static and dynamic electric fields. The gauge invariance and accuracy of the method is established. Applications to multiphoton ionization of positronium, the hydrogen atom and the hydrogen molecular ion are presented. At very high laser intensity, above the saturation threshold, we extend the method using a scaling technique to estimate the quasienergies of metastable states of the hydrogen molecular ion. The results are in good agreement with recent experiments. (C) 2004 American Institute of Physics.
Title: Accurate and efficient non-adiabatic quantum molecular dynamics approach for laser-matter interactions
Author(s): Dundas D.
Journal Of Physics B-Atomic Molecular And Optical Physics, 37, No. 14, pp. 2883-2901 (JUL 28 2004)
A non-adiabatic quantum molecular dynamics approach for treating the interaction of matter with intense, short-duration laser pulses is developed. This approach, which is parallelized to run on massively-parallel supercomputers, is shown to be both accurate and efficient. Illustrative results are presented for harmonic generation occurring in diatomic molecules using linearly polarized laser pulses.