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

AutorMarini, Andrea; Sole, R. D.; Rubio, Angel
Fecha de publicacióndic-2003
EditorAmerican Physical Society
CitaciónPhysical Review Letters 91: 256402 (2003)
ResumenA 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.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevLett.91.256402
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