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Average Local Ionization Energies in the Hartree−Fock and Kohn−Sham Theories

2009; American Chemical Society; Volume: 113; Issue: 7 Linguagem: Inglês

10.1021/jp809406p

ISSN

1520-5215

Autores

Felipe A. Bulat, Mel Levy, Peter Politzer,

Tópico(s)

Advanced NMR Techniques and Applications

Resumo

We explore the connection between average local ionization energies computed within the Hartree−Fock (HF) and the Kohn−Sham (KS) frameworks, focusing on exchange-only KS theory. We find that they are connected through a local quantity for which good approximations exist; I̅HF(r) = I̅KS(r) + ΔVX(r). This allows determination of HF local ionization energies from exchange-only KS calculations without utilizing a nonlocal potential. We also suggest interesting research directions that emerge during our analysis.

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