Bound excitons in time-dependent density-functional theory: Optical and energy-loss spectra

A robust and efficient frequency dependent and nonlocal exchange correlation fxc(r,r′;ω) is derived by imposing time-dependent density-functional theory (TDDFT) to reproduce the many-body diagrammatic expansion of the Bethe-Salpeter polarization function. As an illustration, we compute the optical s...

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Detalhes bibliográficos
Autores: Marini, Andrea, Sole, R. D., Rubio, Angel
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2003
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/98253
Acesso em linha:http://hdl.handle.net/10261/98253
Access Level:acceso abierto
Descrição
Resumo:A robust and efficient frequency dependent and nonlocal exchange correlation fxc(r,r′;ω) is derived by imposing time-dependent density-functional theory (TDDFT) to reproduce the many-body diagrammatic expansion of the Bethe-Salpeter polarization function. As an illustration, we compute the optical spectra of LiF, SiO2, and diamond and the finite momentum transfer energy-loss spectrum of LiF. The TDDFT results reproduce extremely well the excitonic effects embodied in the Bethe-Salpeter approach, both for strongly bound and resonant excitons. We provide a working expression for fxc that is fast to evaluate and easy to implement.

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