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].
Nonlocal density scheme for electronic-structure calculations / M. Palummo, G. Onida, R. Del Sole, M. Corradini, L. Reining. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 60:16(1999), pp. 11329-11335. [10.1103/PhysRevB.60.11329]
Nonlocal density scheme for electronic-structure calculations
G. OnidaSecondo
;
1999
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].Pubblicazioni consigliate
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