TY - JOUR
KW - paper
AU - Maurizia Palummo
AU - G Onida
AU - Rodolfo Del Sole
AU - M Corradini
AU - Lucia Reining
AB - 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].
BT - Phys. Rev. B
CY - ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
DA - OCT 15
M1 - 16
N2 - 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].
PB - AMER PHYSICAL SOC
PP - ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
PY - 1999
SP - 11329
EP - 11335
T2 - Phys. Rev. B
TI - Nonlocal density scheme for electronic-structure calculations
VL - 60
ER -