Physical significance of local-density-functional-theory eigenvalues
- 1 March 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 35 (7) , 3555-3559
- https://doi.org/10.1103/physrevb.35.3555
Abstract
It is shown that Slater’s transition-state technique often used with Xα calculations generalizes trivially to any local density functional. This technique is shown to yield excellent electron-removal energies for several popular local density functionals. More importantly we interpret density-functional-theory eigenvalues as orbital electronegativities, demonstrating that they quantitatively agree with Mulliken’s definition of electronegativity to better than 1% on average for atoms.Keywords
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