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Gradient-dependent exchange-correlation kernel for materials optical properties
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DOI：10.1103/PhysRevB.98.085123.png)
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摘要
En 中文
We have developed an exchange-correlation kernel in the framework of time-dependent density-functional theory that remarkably accounts for the electron-hole interaction and the optical properties of semiconductors. This kernel, which we name JGM-G, generalizes the jellium-with-gap kernel of Trevisanutto et al. [Phys. Rev. B 87, 205143 (7013)] by considering the gradient of the density as a new ingredient. We have tested it on various materials, from low-band-gap to wide-band-gap semiconductors, and we have demonstrated that the JGM-G kernel yields an optical response that is close to experiment. These encouraging results indicate that the JGM-G kernel can become a low-cost and practical tool for the description of excitonic effects in semiconductors.
Keyword:
INTERBAND CRITICAL-POINTS
DIELECTRIC FUNCTION
TEMPERATURE-DEPENDENCE
CORRELATION-ENERGY
ELECTRON-GAS
DENSITY
PARAMETERS
ACCURATE
SURFACE
GAAS
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期刊
IF:
3.7
论文数:
15.4W
被引数:
41.0W
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