Study of a Nonlocal Density scheme for electronic--structure calculations

Abstract

An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure calculations of semiconductors and atoms. Calculations are carried out for diamond, silicon, silicon carbide and gallium arsenide. The lattice constants and gaps show a small improvement with respect to the LDA results. However, the corresponding corrections to the total energy of the isolated atoms are not large enough to yield a substantial improvement for the cohesive energy of solids, which remains hence overestimated as in the LDA.

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References in corpus (3)

• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Analytical expressions for the local-field factor G(q) and the exchange-correlation kernel K_{xc}(r) of the homogeneous electron gas
• Ab initio optical properties of Si(100)

Cited by in corpus (3)

• Simple model of the static exchange-correlation kernel of a uniform electron gas with long-range electron-electron interaction
• Quantum Size Effects in Pb/Si(111) Thin Films from Density Functional Calculations
• Strategies to build functionals of the density, or functionals of Green's functions: what can we learn?