Electron dynamics on gold surfaces driven by short laser pulses
Electron dynamics on gold surfaces driven by short laser pulses
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DOI：
10.1140/epjb/e2018-90091-y
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发表时间：
2018-10
期刊：
影响因子：
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通讯作者：
Y. Miyamoto
中科院分区：
文献类型：
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作者：
Y. Miyamoto
本文描述了应用瞬态密度泛函理论（TDDFT）来探索强短激光脉冲驱动的凝聚态物质的动力学。作为一个具体示例，介绍了金表面上光学响应的计算。由于费米能级 (EF) 表面的存在，金属系统的实时 TDDFT 处理很困难。根据EF，应分配第一布里渊区楔形中每个k点的状态数，以获得自洽的电荷密度和Kohn-Sham波函数，并将其设置为基于TDDFT的实时传播的初始条件。此外，还讨论了探索金表面光场增强的计算方案以及周期性边界条件引起的数值问题。
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 thekpoints 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.