Optimized Effective Potentials in Finite Basis Sets
arXiv:cond-mat/0610884 · doi:10.1103/PhysRevLett.98.256401
Abstract
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 potential and energy from calculations performed with any finite basis set.
23 pages, 28 figures