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
Pages
7
From page
420
To page
426
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
Serial Year
1999
Journal title
Chemical Physics Letters
Record number
1777614
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