Proceedings PaperFirst-principles simulation for strong and ultra-short laser pulse propagation in dielectrics
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We develop a computational approach for interaction between strong laser pulse and dielectrics based on time-dependent density functional theory (TDDFT). In this approach, a key ingredient is a solver to simulate electron dynamics in a unit cell of solids under a time-varying electric field that is a time-dependent extension of the static band calculation. This calculation can be regarded as a constitutive relation, providing macroscopic electric current for a given electric field applied to the medium. Combining the solver with Maxwell equations for electromagnetic fields of the laser pulse, we describe propagation of laser pulses in dielectrics without any empirical parameters. An important output from the coupled Maxwell+TDDFT simulation is the energy transfer from the laser pulse to electrons in the medium. We have found an abrupt increase of the energy transfer at certain laser intensity close to damage threshold. We also estimate damage threshold by comparing the transferred energy with melting and cohesive energies. It shows reasonable agreement with measurements.