Real-time and real-space density functional calculation for electron dynamics in crystalline solids
نویسندگان
چکیده
We report a first-principles computational method to describe many-electron dynamics in crystalline solids. The method is based on the time-dependent density functional theory, solving the time-dependent Kohn-Sham equation in real time and real space. The calculation is efficiently parallelized by distributing computations of different k-points among processors. To illustrate the usefulness of the method and efficiency of the parallel computation, we show calculations of electron dynamics in bulk crystalline Si induced by intense, ultrashort laser pulses.
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تاریخ انتشار 2011