Journal of Physical Chemistry A, Vol.113, No.7, 1384-1389, 2009
Average Local Ionization Energies in the Hartree-Fock and Kohn-Sham Theories
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; (I) over bar (HF)(r) = (I) over bar (KS)(r) + Delta V-X(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.