Skip to main content

Optimized effective potentials in finite basis sets.

Publication ,  Journal Article
Heaton-Burgess, T; Bulat, FA; Yang, W
Published in: Physical review letters
June 2007

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.

Duke Scholars

Published In

Physical review letters

DOI

EISSN

1079-7114

ISSN

0031-9007

Publication Date

June 2007

Volume

98

Issue

25

Start / End Page

256401

Related Subject Headings

  • General Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 40 Engineering
  • 09 Engineering
  • 02 Physical Sciences
  • 01 Mathematical Sciences
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Heaton-Burgess, T., Bulat, F. A., & Yang, W. (2007). Optimized effective potentials in finite basis sets. Physical Review Letters, 98(25), 256401. https://doi.org/10.1103/physrevlett.98.256401
Heaton-Burgess, Tim, Felipe A. Bulat, and Weitao Yang. “Optimized effective potentials in finite basis sets.Physical Review Letters 98, no. 25 (June 2007): 256401. https://doi.org/10.1103/physrevlett.98.256401.
Heaton-Burgess T, Bulat FA, Yang W. Optimized effective potentials in finite basis sets. Physical review letters. 2007 Jun;98(25):256401.
Heaton-Burgess, Tim, et al. “Optimized effective potentials in finite basis sets.Physical Review Letters, vol. 98, no. 25, June 2007, p. 256401. Epmc, doi:10.1103/physrevlett.98.256401.
Heaton-Burgess T, Bulat FA, Yang W. Optimized effective potentials in finite basis sets. Physical review letters. 2007 Jun;98(25):256401.

Published In

Physical review letters

DOI

EISSN

1079-7114

ISSN

0031-9007

Publication Date

June 2007

Volume

98

Issue

25

Start / End Page

256401

Related Subject Headings

  • General Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 40 Engineering
  • 09 Engineering
  • 02 Physical Sciences
  • 01 Mathematical Sciences