Nonlinear electronic excitations in crystalline solids using metageneralized gradient approximation and hybrid functional in timedependent density functional theory
Abstract
We develop methods to calculate electron dynamics in crystalline solids in realtime timedependent density functional theory employing exchangecorrelation potentials which reproduce band gap energies of dielectrics; a metageneralized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBmBJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TBmBJ potential, we have found it necessary to adopt the predictorcorrector 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 TBmBJ potential. For the HSE functional, we have developed a method for the operation of the Focklike 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 TBmBJ, 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 TBmBJ and HSE and are much smaller in LDA. At high laser intensities closemore »
 Authors:

 Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 3058571 (Japan)
 Center for Computational Science, University of Tsukuba, Tsukuba 3058571 (Japan)
 Max Planck Institute of Microstructure Physics, 06120 Halle (Germany)
 Publication Date:
 OSTI Identifier:
 22493309
 Resource Type:
 Journal Article
 Journal Name:
 Journal of Chemical Physics
 Additional Journal Information:
 Journal Volume: 143; Journal Issue: 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 00219606
 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
Citation Formats
Sato, Shunsuke A., Taniguchi, Yasutaka, Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, MoroyamaMachi, IrumaGun, Saitama 3500435, Shinohara, Yasushi, Yabana, Kazuhiro, and Center for Computational Science, University of Tsukuba, Tsukuba 3058571. Nonlinear electronic excitations in crystalline solids using metageneralized gradient approximation and hybrid functional in timedependent density functional theory. United States: N. p., 2015.
Web. doi:10.1063/1.4937379.
Sato, Shunsuke A., Taniguchi, Yasutaka, Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, MoroyamaMachi, IrumaGun, Saitama 3500435, Shinohara, Yasushi, Yabana, Kazuhiro, & Center for Computational Science, University of Tsukuba, Tsukuba 3058571. Nonlinear electronic excitations in crystalline solids using metageneralized gradient approximation and hybrid functional in timedependent density functional theory. United States. doi:10.1063/1.4937379.
Sato, Shunsuke A., Taniguchi, Yasutaka, Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, MoroyamaMachi, IrumaGun, Saitama 3500435, Shinohara, Yasushi, Yabana, Kazuhiro, and Center for Computational Science, University of Tsukuba, Tsukuba 3058571. Mon .
"Nonlinear electronic excitations in crystalline solids using metageneralized gradient approximation and hybrid functional in timedependent density functional theory". United States. doi:10.1063/1.4937379.
@article{osti_22493309,
title = {Nonlinear electronic excitations in crystalline solids using metageneralized gradient approximation and hybrid functional in timedependent density functional theory},
author = {Sato, Shunsuke A. and Taniguchi, Yasutaka and Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, MoroyamaMachi, IrumaGun, Saitama 3500435 and Shinohara, Yasushi and Yabana, Kazuhiro and Center for Computational Science, University of Tsukuba, Tsukuba 3058571},
abstractNote = {We develop methods to calculate electron dynamics in crystalline solids in realtime timedependent density functional theory employing exchangecorrelation potentials which reproduce band gap energies of dielectrics; a metageneralized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBmBJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TBmBJ potential, we have found it necessary to adopt the predictorcorrector 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 TBmBJ potential. For the HSE functional, we have developed a method for the operation of the Focklike 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 TBmBJ, 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 TBmBJ 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.},
doi = {10.1063/1.4937379},
journal = {Journal of Chemical Physics},
issn = {00219606},
number = 22,
volume = 143,
place = {United States},
year = {2015},
month = {12}
}