Direct Numerical Simulation of the Interaction of an Ultra Short-Pulsed Intense Laser With a H₂⁺ Molecule

In this paper, interactions of a linearly polarized ultra short-pulsed intense laser with a single H₂⁺ molecule at various angles of incidence are studied by directly solving the time-dependent three-dimensional Schrodinger equation (TDSE), assuming Born-Oppenheimer approximation. An explicit stagger-time algorithm is employed for time integration of the TDSE, in which the real and imaginary parts of the wave function are defined at alternative times, while a cell-centered finite-volume method is utilized for spatial discretization of the TDSE on Cartesian grids. The TDSE solver is then parallelized using domain decomposition method on distributed memory machines by applying a multi-level graph-partitioning technique. The solver is applied to simulate laser-molecular interaction with test conditions including: laser intensity of 0.5*10¹⁴ W/cm², wavelength of 800 nm, three pulses in time, angle of incidence of 0–90° and inter-nuclear distance of 2 a.u.. Simulation conditions include 4 million hexahedral cells, 90 a.u. long in z direction, and time-step size of 0.005 a.u.. Ionization rates, harmonic spectra and instantaneous distribution of electron densities are then obtained from the solution of the TDSE. Future possible extension of the present method is also outlined at the end of this paper.