51 / 2023-04-10 18:00:17

A multiscale computational scheme for interactions between ultrafast intense laser pulses and condensed medium within the full electronic potential framework

Extreme conditions,Full electronic potential,Ultrafast phenomena,Multiscale simulation,Time-dependent density functional theory

极端光下的基础物理学 > 极端光下的基础物理学-海报

Revealing the interactions between ultrafast intense laser pulses and condensed matter under extreme conditions, including microscopic mechanisms and dynamics, is a crucial issue for understanding some novel ultrafast phenomena. With the aim of circumventing the drawbacks of the current mainstream simulation methods, such as real-space grids and pseudopotential approximations, here we introduce a multiscale computational scheme from first principles within the framework of all-electron full-potential. This approach solves the coupled time-dependent Kohn-Sham and Maxwell equations in real-time with the augmented plane wave and local orbitals basis set, which provides a unified description of microscopic electron dynamics and macroscopic light propagation from first principles and applicable to a wide range of ultrafast phenomena. 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 conditions with hundreds TPa (1 TPa = 10¹² Pa) of pressure in metallic solid neon, and reasonable results were obtained. This approach sheds new light on the simulation of interactions between ultrafast intense laser pulses and condensed medium, especially under extreme conditions.