Optical Spectra of Solids Obtained by Time-Dependent Density-Functional Theory with the Jellium-with-Gap-Model Exchange-Correlation Kernel
Optical Spectra of Solids Obtained by Time-Dependent Density-Functional Theory with the Jellium-with-Gap-Model Exchange-Correlation Kernel
复制标题
采用含间隙 Jellium 模型交换相关核的瞬态密度泛函理论获得的固体光谱
DOI：
--
复制
发表时间：
2012
期刊：
影响因子：
--
通讯作者：
F. D. Sala
中科院分区：
文献类型：
--
作者：
P. E. Trevisanutto;A. Terentjevs;L. Constantin;V. Olevano;F. D. Sala
在从头开始的时间依赖-密度泛函理论（TD-DFT）框架内，我们提出了一个基于带间隙的凝胶模型的交换相关核的静态近似。该核解释了电子-空穴相互作用，并且能够处理强束缚激子和弱激子效应。本文以较低的计算成本再现了几种块状材料（半导体和绝缘体）的TD-DFT吸收光谱，与实验结果非常吻合。用第一性原理计算理论描述材料的光学性质是固体物理学中的经典问题之一。光子吸收后，由电子和空穴（e-h）相互作用驱动的激子效应是主要因素，使得从头计算描述要求很高。迄今为止，最成功的方法是基于多体摄动理论：在能带结构计算中，GW自能解释电子-电子（e-e）多体效应，而通过求解Bethe-Salpeter方程来引入e-h相互作用[1]。这所以
Within the framework of ab initio Time Dependent-Density Functional Theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole interactions and it is able to address both strongly bound excitons and weak excitonic effects. TD-DFT absorption spectra of several bulk materials (both semiconductor and insulators) are reproduced in very good agreement with the experiments and with a low computational cost. The theoretical description of the optical properties of materials by first principles calculations is one of the classical issues in solid state physics. After photon absorption, the excitonic effects, driven by the electron and hole (e-h) interactions, are principal actors, rendering the ab initio computational description demanding. The most successful approach is, so far, based on ManyBody Perturbation theory: the GW self energy accounts for electron-electron (e-e) many-body effects in the band structure calculations, whereas the Bethe-Salpeter Equation is solved to introduce e-h interactions [1]. This accu