Approximate electron removal energies in density-functional theory from post-hoc correction of local-spin-density eigenvalues
- 24 February 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 56 (8) , 881
- https://doi.org/10.1103/physrevlett.56.881
Abstract
One-electron energies which approximate proper atomic electron-removal energies are constructed by post-hoc correction of bare local-spin-density–approximation eigenvalues (which are poor approximations to ionization potentials). The corrections give the proper atomic H limit, come decently close to the self-interaction–corrected eigenvalues, and only require quantities generated in routine self-consistent-field local-spin-density calculations.Keywords
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