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

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; Sato, S.; Rehr, J. J.; Yabana, K.; Prendergast, D.

doi:10.1016/j.cpc.2018.01.013

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

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Sato, S.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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https://dx.doi.org/10.1016/j.cpc.2018.01.013
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Citation

Pemmaraju, C. D., Vila, F. D., Kas, J. J., Sato, S., Rehr, J. J., Yabana, K., et al. (2018). Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set. Computer Physics Communications, 226, 30-38. doi:10.1016/j.cpc.2018.01.013.

Cite as: https://hdl.handle.net/21.11116/0000-0001-AC3C-B

Abstract

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.