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Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
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DOI：10.1103/PhysRevResearch.2.032019.png)
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Abstract
En 中文
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-Salpeter 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.
Keywords:
ELECTRON-HOLE EXCITATIONS
TEMPERATURE-DEPENDENCE
DIELECTRIC FUNCTION
GREENS-FUNCTION
BAND-GAPS
ABSORPTION
SEMICONDUCTORS
PARTICLE
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