TY - JOUR

T1 - Optics of semiconductors from meta-generalized-gradient-approximation-based time-dependent density-functional theory

AU - Nazarov, V. U.

AU - Vignale, G.

PY - 2011/11/15

Y1 - 2011/11/15

N2 - 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/q2 (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.

AB - 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/q2 (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.

UR - http://www.scopus.com/inward/record.url?scp=81455159138&partnerID=8YFLogxK

U2 - 10.1103/PhysRevLett.107.216402

DO - 10.1103/PhysRevLett.107.216402

M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???

AN - SCOPUS:81455159138

SN - 0031-9007

VL - 107

JO - Physical Review Letters

JF - Physical Review Letters

IS - 21

M1 - 216402

ER -