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We develop numerical methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta generalized gradient approximation (meta-GGA) proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt a predictor-corrector step for stable time-evolution. Since energy functional is not known for the TB-mBJ potential, we propose a method to evaluate electronic excitation energy without referring to the energy functional. Calculations using the HSE hybrid functional is computationally expensive due to the nonlocal Fock-like term. We develop a computational method for the operation of the Fock-like term in Fourier space, for which we employ massively parallel computers equipped with graphic processing units. To demonstrate significances of utilizing potentials providing correct band gap energies, we compare electronic excitations induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: results using TB-mBJ and HSE are close to each other, while the excitation of the LDA calculation is more intensive than the others. At high laser intensities close to a damage threshold, we have found that electronic excitation energies are similar among the three cases.
We present accurate optical spectra of semiconductors and insulators within a pure Kohn-Sham time-dependent density-functional approach. In particular, we show that the onset of the absorption is well reproduced when comparing to experiment. No empir
The development of semilocal models for the kinetic energy density (KED) is an important topic in density functional theory (DFT). This is especially true for subsystem DFT, where these models are necessary to construct the required non-additive embe
We apply the coupled dynamics of time-dependent density functional theory and Maxwell equations to the interaction of intense laser pulses with crystalline silicon. As a function of electromagnetic field intensity, we see several regions in the respo
Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors, including excitonic effects. We show how exciton wave functions can be obtaine
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We consider five