Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics with...

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Bibliographic Details
Published in:Computer physics communications 2018-05, Vol.226 (C), p.30-38
Main Authors: Pemmaraju, C.D., Vila, F.D., Kas, J.J., Sato, S.A., Rehr, J.J., Yabana, K., Prendergast, David
Format: Article
Language:English
Subjects:
ATOMIC AND MOLECULAR PHYSICS
Core-level spectroscopy
Electron dynamics
Real-time TDDFT
X-ray spectroscopy
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Summary:The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT 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 real-space grid and Full-Potential Linearized Augmented Planewave approaches. Potential applications of the LCAO based scheme in the context of extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.
ISSN:0010-4655
1879-2944
DOI:10.1016/j.cpc.2018.01.013