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      Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory.

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          Abstract

          We develop 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 was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was 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 the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium 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: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.

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          Author and article information

          Journal
          J Chem Phys
          The Journal of chemical physics
          AIP Publishing
          1089-7690
          0021-9606
          Dec 14 2015
          : 143
          : 22
          Affiliations
          [1 ] Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571, Japan.
          [2 ] Center for Computational Science, University of Tsukuba, Tsukuba 305-8571, Japan.
          [3 ] Max Planck Institute of Microstructure Physics, 06120 Halle, Germany.
          Article
          10.1063/1.4937379
          26671367
          12efe24c-1ea1-44fe-96ce-eb90fd0cb96b
          History

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