Physics – Chemical Physics
Scientific paper
2006-11-18
Physics
Chemical Physics
1 figure, 2 tables
Scientific paper
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both affinities, and that their difference benefits from substantial and systematic error cancellations, permitting reliable estimates of the derivative discontinuity. Numerical calculations for atoms and molecules show that the discontinuity is quite large (typically several eV), and significantly and consistently improves the agreement of the calculated fundamental energy gap with the experimental gaps. The percentage error of the single-particle gap is reduced in favorable cases by more than one order of magnitude, and even in unfavorable cases by about a factor of two.
Capelle Klaus
da Silva B. F. A.
Rosselli F. P.
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