Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2011-09-20
Phys. Rev. Lett. 107, 216402(2011)
Physics
Condensed Matter
Strongly Correlated Electrons
4 pages, 2 figures
Scientific paper
10.1103/PhysRevLett.107.216402
We calculate the optical spectra of silicon and germanium in the adiabatic time-dependent density functional formalism, making use of kinetic energy density-dependent (meta-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 $\alpha/q^2$ (where $q$ is the wave-vector and $\alpha$ 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 non-locality of the time-dependent exchange-correlation potential in solid-state systems.
Nazarov V. U.
Vignale Giovanni
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