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High-order harmonic generation of the cyclo[18]carbon (C18) molecule under few-cycle circularly polarized laser pulse is studied by time-dependent density functional theory. Compared with the harmonic emission of the ring molecule C6H6 having similar ionization potential, the C18 molecule has higher efficiency and cutoff energy than C6H6 with the same laser field parameters. Further researches indicate that the harmonic efficiency and cutoff energy of the C18 molecule increase gradually with the increase of the laser intensity of the driving laser or decrease of the wavelength, both are larger than those of the C6H6 molecule. Through the analysis of the time-dependent evolution of the electronic wave packets, it is also found that the higher efficiency of harmonic generation can be attributed to the larger spatial scale of the C18 molecule, which leads to a greater chance for the ionized electrons from one atom to recombine with others of the parent molecule. Selecting the suitable driving laser pulse, it is demonstrated that high-order harmonic generation in the C18 molecule has a wide range of applications in producing circularly polarized isolated attosecond pulse.

High-order harmonic generation (HHG) from the interaction of ultra-intense laser pulses with atoms is an important tabletop short-wave coherent light source. Accurate quantum simulations of it present large computational difficulties due to multi-electron multidimensional effects. In this paper, the time-dependent response of hydrogen atoms is calculated using a time-series prediction scheme, the HHG spectrum is reconstructed very accurately. The accuracy of the forecasting is further improved by using a neural network scheme. This scheme is also applied to the simulation of the harmonic emission on multi-electron systems, and the applicability of the scheme is confirmed by the harmonic calculation of complex systems. This method is expected to simulate the nonlinear dynamic process of multi-electron atoms and molecules irradiated by intense laser pulses quickly and accurately.

We investigated the ionization of an atom with different orbital angular momenta in a high-frequency laser field by solving the time-dependent Schrödinger equation. The results showed that the ionization stabilization features changed with the relative direction between the angular momentum of the initial state and the vector field of the laser pulse. The ionization mechanism of the atom irradiated by a high frequency was explained by calculating the transition matrix and evolution of the time-dependent wave packet. This study can provide comprehensive understanding to improve atomic nonadiabatic ionization.