Bound Excitons in Time-Dependent Density-Functional Theory: Optical and Energy-Loss Spectra

Andrea Marini, Rodolfo Del Sole, and Angel Rubio
Phys. Rev. Lett. 91, 256402 – Published 16 December 2003

Abstract

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.

  • Figure
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  • Received 17 July 2003

DOI:https://doi.org/10.1103/PhysRevLett.91.256402

©2003 American Physical Society

Authors & Affiliations

Andrea Marini1, Rodolfo Del Sole2, and Angel Rubio1

  • 1Departamento de Física de Materiales, Facultad de Ciencias Químicas, UPV/EHU, Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center, E-20018 San Sebastián, Basque Country, Spain
  • 2Istituto Nazionale per la Fisica della Materia e Dipartimento di Fisica dell’Università di Roma “Tor Vergata,” Via della Ricerca Scientifica, I-00133 Roma, Italy

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Vol. 91, Iss. 25 — 19 December 2003

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