Approximate electron removal energies in density-functional theory from post-hoc correction of local-spin-density eigenvalues
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. © 1986 The American Physical Society.
Physical Review Letters
Approximate electron removal energies in density-functional theory from post-hoc correction of local-spin-density eigenvalues.
Physical Review Letters,
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