We report a three-dimensional numerical implementation of multiconfiguration time-dependent Hartree-Fock (MCTDHF) based on a multi-resolution Cartesian grid, with no need to assume any symmetry of molecular structure. We successfully compute high-harmonic generation (HHG) of H2 and H2O. The present implementation will open a way to the first-principle theoretical study of intense-field and attosecond-pulse induced ultrafast phenomena in general molecules.
We theoretically investigate the mechanism of enhanced ionization in two-electron molecules by analyzing Bohmian trajectories for a one-dimensional H 2 in an intense laser field. We identify both types of ionizing trajectories corresponding to the ejection from the up-field and down-field cores. The trajectories of the two electrons are correlated with each other in the former, while correlation is negligible in the latter. The contributions from the two ionization types, though dependent on laser intensity and internuclear distance, are comparable to each other.
We investigate enhanced ionization of 1D hydrogen molecular ions using Bohmian trajectories extracted from TDSE simulations. We identify trajectories characteristic of enhanced ionization. They contradict a common picture of "direct ejection from the up-field atom."
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