Optimized Effective Potentials in Finite Basis Sets
材料科学
2009-11-11 v3
摘要
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.
引用
@article{arxiv.cond-mat/0610884,
title = {Optimized Effective Potentials in Finite Basis Sets},
author = {Tim Heaton-Burgess and Felipe A. Bulat and Weitao Yang},
journal= {arXiv preprint arXiv:cond-mat/0610884},
year = {2009}
}
备注
23 pages, 28 figures