2011/09/20 by V. U. Nazarov, Giovanni Vignale, G. Vignale · 3 citations
Engineering · Physics and Astronomy · #Advanced Fiber Laser Technologies #Density functional theory #High frequency approximation #Local-density approximation #Photonic and Optical Devices #Photorefractive and Nonlinear Optics #Physics #Quantum mechanics #Scattering #Semiconductor #Statistical physics #Time-dependent density functional theory #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.107.216402
published as Phys. Rev. Lett. 107, 216402(2011) · 4 pages, 2 figures
arxiv created 2011/09/20 · openalex publication_date 2011/11/15 · arxiv updated 2011/11/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We calculate the optical spectra of silicon, germanium, and zinc blende semiconductors in the adiabatic time-dependent density-functional formalism, making use of kinetic energy density-dependent [meta-generalized-gradient-approximation (GGA)] exchange-correlation functionals. We find excellent agreement between theory and experiment. The success of the theory on this notoriously difficult problem is traced to the fact that the exchange-correlation kernel of meta-GGA supports a singularity of the form α/q(2) (where q is the wave vector and α is a constant), whereas previously employed approximations (e.g., local-density and generalized gradient approximations) do not. Thus, the use of the adiabatic meta-GGA opens a new path for handling the extreme nonlocality of the time-dependent exchange-correlation potential in solid-state systems.