Gradient-dependent exchange-correlation kernel for materials optical properties

Autor:	Lucian A. Constantin, José María Pitarke, Aleksandr V. Terentjev
Rok vydání:	2018
Předmět:	Kernel (statistics) 0103 physical sciences 02 engineering and technology Statistical physics 021001 nanoscience & nanotechnology 010306 general physics 0210 nano-technology 01 natural sciences Mathematics Correlation kernel
Zdroj:	Digital.CSIC. Repositorio Institucional del CSIC instname
ISSN:	2469-9969 2469-9950
DOI:	10.1103/physrevb.98.085123
Popis:	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 (2013)] 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9be1e6d903b4b2562777ebbce942d08a https://doi.org/10.1103/physrevb.98.085123 Zobrazit plný text záznamu