Gradient-dependent exchange-correlation kernel for materials optical properties
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 Trevisan...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2018 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/178074 |
| Acceso en línea: | http://hdl.handle.net/10261/178074 |
| Access Level: | acceso abierto |
| Sumario: | 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. |
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