半导体光学的meta GGA含时密度泛函理论
Optics of semiconductors from meta-GGA-based time-dependent density-functional theory
摘要：
利用动能密度相关（meta-GGA）交换相关泛函，采用绝热含时密度泛函理论计算了硅和锗的光谱.我们发现理论和实验之间非常吻合。这个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$α/q^2$形式的奇点（其中$q$是波矢量，而$α$是常数），而以前使用的近似（例如局部密度和广义梯度近似）不支持。因此，绝热元GGA的使用开辟了一条新的路径，处理极端的非局域性的时间相关的交换关联势在固态系统。
英文摘要：
We calculate the optical spectra of silicon and germanium in the adiabatic time-dependent density functional formalism, making use of kinetic energy density-dependent (meta-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 non-locality of the time-dependent exchange-correlation potential in solid-state systems.
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