Optimized effective potentials in finite basis sets.
The finite basis optimized effective potential (OEP) method within density functional theory is examined as an ill-posed problem. It is shown that the generation of nonphysical potentials is a controllable manifestation of the use of unbalanced, and thus unsuitable, basis sets. A modified functional incorporating a regularizing smoothness measure of the OEP is introduced. This provides a condition on balanced basis sets for the potential, as well as a method to determine the most appropriate OEP and energy from calculations performed with any finite basis set.
Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.
Tim
T
Heaton-Burgess
Felipe A
FA
Bulat
Weitao
W
Yang