Multiscale numerical tool for studying nonlinear dynamics in solids induced by strong laser pulses.

ABSTRACT

Strong-field phenomena in solids exhibit extreme high-order nonlinear optical effects, which have triggered many theoretical and experimental investigations. However, there is still a lack of highly efficient numerical tools to simulate the relevant phenomena. In this paper, a versatile multiscale numerical tool set is developed for studying high-order nonlinear optical effects in solids, generated by ultrafast strong laser pulses. This tool is based on the tight-binding model approximation of the crystal structure, the related parameters of which are obtained from the density functional theory calculations. And the nonlinear effects are explored by solving the Maxwell equations coupled with the semiconductor Bloch equations. Our numerical tool can provide not only basic electronic structures and optical responses of the crystal, but also the real-time evolution of the macroscopic electromagnetic fields and the current density. The high-performance parallel computing and the interpolation method in our tool make it possible to study the strong-field nonlinear responses and propagation effects on a large spatial and temporal scale. Finally, three theoretical or experimental results published recently are satisfactorily reproduced, showing a good performance of the current toolbox.