Velocitygauge realtime TDDFT within a numerical atomic orbital basis set
The interaction of laser fields with solidstate systems can be modeled efficiently within the velocitygauge formalism of realtime time dependent density functional theory (RTTDDFT). In this article, we discuss the implementation of the velocitygauge RTTDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established realspace grid and FullPotential Linearized Augmented Planewave approaches. As a result, potential applications of the LCAO based scheme in the context of extreme ultraviolet and soft Xray spectroscopies involving coreelectronic excitations are discussed.
 Authors:

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 SLAC National Accelerator Lab., Menlo Park, CA (United States)
 Univ. of Washington, Seattle, WA (United States)
 Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)
 Univ. of Tsukuba, Tsukuba (Japan)
 Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
 Publication Date:
 Grant/Contract Number:
 AC0276SF00515; AC0205CH11231; FG02ER45623; 15H03674; JPMJCR16N5
 Type:
 Accepted Manuscript
 Journal Name:
 Computer Physics Communications
 Additional Journal Information:
 Journal Volume: 226; Journal Issue: C; Journal ID: ISSN 00104655
 Publisher:
 Elsevier
 Research Org:
 SLAC National Accelerator Lab., Menlo Park, CA (United States)
 Sponsoring Org:
 USDOE
 Country of Publication:
 United States
 Language:
 English
 Subject:
 74 ATOMIC AND MOLECULAR PHYSICS; Realtime TDDFT; Electron dynamics; Xray spectroscopy; Corelevel spectroscopy
 OSTI Identifier:
 1434676
Pemmaraju, C. D., Vila, F. D., Kas, J. J., Sato, S. A., Rehr, J. J., Yabana, K., and Prendergast, David. Velocitygauge realtime TDDFT within a numerical atomic orbital basis set. United States: N. p.,
Web. doi:10.1016/j.cpc.2018.01.013.
Pemmaraju, C. D., Vila, F. D., Kas, J. J., Sato, S. A., Rehr, J. J., Yabana, K., & Prendergast, David. Velocitygauge realtime TDDFT within a numerical atomic orbital basis set. United States. doi:10.1016/j.cpc.2018.01.013.
Pemmaraju, C. D., Vila, F. D., Kas, J. J., Sato, S. A., Rehr, J. J., Yabana, K., and Prendergast, David. 2018.
"Velocitygauge realtime TDDFT within a numerical atomic orbital basis set". United States.
doi:10.1016/j.cpc.2018.01.013.
@article{osti_1434676,
title = {Velocitygauge realtime TDDFT within a numerical atomic orbital basis set},
author = {Pemmaraju, C. D. and Vila, F. D. and Kas, J. J. and Sato, S. A. and Rehr, J. J. and Yabana, K. and Prendergast, David},
abstractNote = {The interaction of laser fields with solidstate systems can be modeled efficiently within the velocitygauge formalism of realtime time dependent density functional theory (RTTDDFT). In this article, we discuss the implementation of the velocitygauge RTTDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established realspace grid and FullPotential Linearized Augmented Planewave approaches. As a result, potential applications of the LCAO based scheme in the context of extreme ultraviolet and soft Xray spectroscopies involving coreelectronic excitations are discussed.},
doi = {10.1016/j.cpc.2018.01.013},
journal = {Computer Physics Communications},
number = C,
volume = 226,
place = {United States},
year = {2018},
month = {2}
}