Abstract
This paper describes the application of time-dependent density functional theory (TDDFT) to explore dynamics in condensed matter driven by strong short laser pulses. As a specific example, the calculation of the optical response on a gold surface is presented. The real-time TDDFT treatment of metallic systems is difficult due to the presence of a surface of the Fermi level (EF). Depending on EF, the occupation numbers of the states at each of the k points in the wedge of the first Brillouin zone should be assigned to obtain self-consistent charge-density and Kohn–Sham wavefunctions, which are set as the initial condition for the real-time propagation based on TDDFT. Furthermore, a computational scheme for exploring the optical field enhancement by the Au surface and numerical problems arising from the periodic boundary conditions are discussed.
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Contribution to the Topical Issue “Special issue in honor of Hardy Gross”, edited by C.A. Ullrich, F.M.S. Nogueira, A. Rubio, and M.A.L. Marques.
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Miyamoto, Y. Electron dynamics on gold surfaces driven by short laser pulses. Eur. Phys. J. B 91, 228 (2018). https://doi.org/10.1140/epjb/e2018-90091-y
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DOI: https://doi.org/10.1140/epjb/e2018-90091-y