论文标题
基于筛选依赖性杂种功能的时间依赖性密度功能理论的精确光谱
Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
论文作者
论文摘要
我们研究了基于非经验杂交功能的时间依赖性密度功能理论（TD-DFT）获得的光学吸收光谱，该功能旨在正确重现介电函数。与最先进的$ GW $计算进行了比较，然后是贝特·塞普特方程（BSE- $ GW $）的解决方案的比较，显示了与光谱的过渡能量和主要特征的密切协议。我们通过重点关注模型介电功能和本地交易所相关内核来与BSE-$ GW $面对TD-DFT。目前的TD-DFT方法以计算成本的一小部分实现了BSE- $ GW $的准确性。
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with state-of-the-art $GW$ calculations followed by the solution of the Bethe-Sapeter equation (BSE-$GW$) shows close agreement for both the transition energies and the main features of the spectra. We confront TD-DFT with BSE-$GW$ by focusing on the model dielectric function and the local exchange-correlation kernel. The present TD-DFT approach achieves the accuracy of BSE-$GW$ at a fraction of the computational cost.
