A full-potential and multiscale computational scheme for interactions between ultrafast intense laser pulses and condensed medium

Abstract

We have presented a multiscale computational scheme for the simulation of interactions between ultrafast intense laser pulses and condensed medium. This approach solves the coupled time-dependent Kohn-Sham (TDKS) and Maxwell equations in real time and provides a unified description of microscopic electron dynamics and macroscopic light propagation from first principles and applicable to wide ultrafast phenomena. Especially, as the TDKS equation was solved within the framework of all-electron full-potential and the augmented plane wave with local orbitals basis sets were adopted, this approach overcomes the drawbacks of real space grids and pseudopotential approximations and works well for some extreme conditions that the information near the nucleus is important. We demonstrated the approach by calculating the microscopic electron dynamics of crystalline silicon (Si) excited with an intense laser pulse and the macroscopic propagation of a laser pulse in a ∼3.5 μm free standing Si film with the feedback of microscopic electron dynamics coupled together. We also verified the availability of this approach under extreme condition with hundreds TPa (1 TPa = 1012 Pa) pressure in a metallic solid neon, and reasonable results were obtained. Our approach provides a new paradigm for multiscale simulations of ultrafast phenomena that induced by intense laser pulses in condensed medium.