Approximate electron removal energies in density-functional theory from post-hoc correction of local-spin-density eigenvalues
Document Type
Article
Publication Date
1-1-1986
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. © 1986 The American Physical Society.
Publication Title
Physical Review Letters
Recommended Citation
Trickey, S.
(1986).
Approximate electron removal energies in density-functional theory from post-hoc correction of local-spin-density eigenvalues.
Physical Review Letters,
56(8), 881.
http://doi.org/10.1103/PhysRevLett.56.881
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10095