Self-energy operators and exchange-correlation potentials in semiconductors
RW Godby, M Schlüter, LJ Sham
Abstract:
We show how the density-functional theory (DFT) exchange-correlation potential V xc (r) of a semiconductor
is calculated from the self-energy operator Σ (r, r', ω), and how Σ is obtained using the one-particle Green's
function and the screened Coulomb interaction (the GW approximation). We discuss the nature of V xc
and the self-energy in real space, and investigate features and trends found in Si, GaAs, AlAs, and diamond.
In each case the calculated quasiparticle band structure is in good agreement with experiment, while the ...
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