Eur. Phys. J. B (2018) 91: 228
https://doi.org/10.1140/epjb/e2018-90091-y

Regular Article

Electron dynamics on gold surfaces driven by short laser pulses

An examination of the slab model within the periodic boundary conditions^★

Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan

^a e-mail: yoshi-miyamoto@aist.go.jp

Received: 24 February 2018
Received in final form: 29 June 2018
Published online: 3 October 2018

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 (E_F). Depending on E_F, 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.