Journal
PHYSICAL REVIEW LETTERS
Volume 98, Issue 25, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.98.256401
Keywords
-
Categories
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available