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].
Palummo, M., Onida, G., Del Sole, R., Corradini, M., Reining, L. (1999). Nonlocal density scheme for electronic-structure calculations, 60(16), 11329-11335.
Nonlocal density scheme for electronic-structure calculations
PALUMMO, MAURIZIA;
1999-01-01
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].Questo articolo è pubblicato sotto una Licenza Licenza Creative Commons
