Nonlocal density scheme for electronic-structure calculations

TitleNonlocal density scheme for electronic-structure calculations
Publication TypePalaiseau Article
Acknowledgements

None

Author Address

Palummo, M (Reprint Author), Univ Roma Tor Vergata, Ist Nazl Fis Mat, Dipartimento Fis, Via Ricerca Sci, I-00133 Rome, Italy. Univ Roma Tor Vergata, Ist Nazl Fis Mat, Dipartimento Fis, I-00133 Rome, Italy. Ecole Polytech, Solides Irradies Lab, UMR 7642, CNRS,CEA, F-91128 Palaiseau, France.

Palummo, M, Onida, G, Del Sole, R, Corradini, M, Reining, L
Year of Publication1999
JournalPhys. Rev. B
Volume60
Keywordspaper
Abstract

An exchange-correlation energy functional beyond the local-density approximation (LDA), 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. {[}S0163-1829(99)01940-2].

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