Optics of semiconductors from meta-generalized-gradient-approximation-based time-dependent density-functional theory.
Optics of semiconductors from meta-generalized-gradient-approximation-based time-dependent density-functional theory.
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DOI：
10.1103/physrevlett.107.216402
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发表时间：
2011-09
影响因子：
8.6
通讯作者：
V. U. Nazarov;Giovanni Vignale
中科院分区：
文献类型：
--
作者：
V. U. Nazarov;Giovanni Vignale
我们计算的硅，锗，和锌半导体的光学光谱的绝热依赖于时间的密度泛函形式主义，利用动能密度依赖[元广义梯度近似（GGA）]交换相关泛函。我们发现理论和实验之间非常吻合。该理论在这个众所周知的困难问题上的成功可以追溯到这样一个事实，即元GGA的交换相关核支持形式α/q（2）的奇异性（其中q是波矢量，α是常数），而以前采用的近似（例如，局部密度和广义梯度近似）不这样。因此，绝热元GGA的使用开辟了一条新的路径，处理极端的非定域性的固体系统中的时间相关的交换关联势。
We calculate the optical spectra of silicon, germanium, and zinc blende semiconductors in the adiabatic time-dependent density-functional formalism, making use of kinetic energy density-dependent [meta-generalized-gradient-approximation (GGA)] exchange-correlation functionals. We find excellent agreement between theory and experiment. The success of the theory on this notoriously difficult problem is traced to the fact that the exchange-correlation kernel of meta-GGA supports a singularity of the form α/q(2) (where q is the wave vector and α is a constant), whereas previously employed approximations (e.g., local-density and generalized gradient approximations) do not. Thus, the use of the adiabatic meta-GGA opens a new path for handling the extreme nonlocality of the time-dependent exchange-correlation potential in solid-state systems.