Calculation of linear/non-linear optical response functions of large quantum systems by real-time real-space higher-order finite-difference method
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چکیده
We report the state of progress in the application of the real-time real-space higher-order finite-difference method which is effective in computing electronic properties of large quantum systems. With the use of empirical pseudopotentials, the effectiveness of the method has been demonstrated in the calculation of absorption spectra of such realistic systems as hydrogenated silicon nanocrystallites, silicon nanocrystals embedded in amorphous silicon, and polysilane. The method has proved also effective in calculating nonlinear response functions when used in conjunction with a newly developed fast algorithm.
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تاریخ انتشار 2000