Optimized effective potentials in finite basis sets.

Published

Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Heaton-Burgess, T; Bulat, FA; Yang, W

Published Date

  • June 20, 2007

Published In

Volume / Issue

  • 98 / 25

Start / End Page

  • 256401 -

PubMed ID

  • 17678039

Pubmed Central ID

  • 17678039

Electronic International Standard Serial Number (EISSN)

  • 1079-7114

International Standard Serial Number (ISSN)

  • 0031-9007

Digital Object Identifier (DOI)

  • 10.1103/physrevlett.98.256401

Language

  • eng