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

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 closemore » to the damage threshold, electronic excitation energies do not differ much among the three cases.« less
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [1] ;  [3]
  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. (Japan)
  4. Max Planck Institute of Microstructure Physics, 06120 Halle (Germany)
Publication Date:
OSTI Identifier:
22493309
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; COMPARATIVE EVALUATIONS; CORRELATIONS; DENSITY FUNCTIONAL METHOD; DIELECTRIC MATERIALS; ELECTRONS; EVOLUTION; EXCITATION; GERMANIUM; HYBRIDIZATION; LASER RADIATION; POTENTIALS; SILICON; SOLIDS; TIME DEPENDENCE