Electron dynamics on gold surfaces driven by short laser pulses An examination of the slab model within the periodic boundary conditions

摘要

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.