Optimized effective potentials in finite basis sets |
| |
Authors: | Heaton-Burgess Tim Bulat Felipe A Yang Weitao |
| |
Affiliation: | Department of Chemistry, Duke University, Durham, North Carolina 27708, USA. |
| |
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 and energy from calculations performed with any finite basis set. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|