Title of article :
Electron removal energies from density functional computations
Author/Authors :
Harris، نويسنده , , M. and Ballone، نويسنده , , P.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1999
Abstract :
We present a simple method for estimating electron removal energies from ground-state density functional computations. We discuss the relation of our method with previous schemes, like the self-interaction correction, the Slater transition state method, and a semi-empirical scheme. The comparison of our results with experimental data for atoms and molecules shows that the proposed method corrects most of the error present in the single electron eigenvalues of density functional theory.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters