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Conjugate-gradient optimization method for orbital-free density functional calculations.

Publication ,  Journal Article
Jiang, H; Yang, W
Published in: The Journal of chemical physics
August 2004

Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient numerical methodology. In this paper, we developed a conjugate-gradient method for the numerical solution of spin-dependent extended Thomas-Fermi equation by incorporating techniques previously used in Kohn-Sham calculations. The key ingredient of the method is an approximate line-search scheme and a collective treatment of two spin densities in the case of spin-dependent extended Thomas-Fermi problem. Test calculations for a quartic two-dimensional quantum dot system and a three-dimensional sodium cluster Na216 with a local pseudopotential demonstrate that the method is accurate and efficient.

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

August 2004

Volume

121

Issue

5

Start / End Page

2030 / 2036

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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ICMJE
MLA
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Jiang, H., & Yang, W. (2004). Conjugate-gradient optimization method for orbital-free density functional calculations. The Journal of Chemical Physics, 121(5), 2030–2036. https://doi.org/10.1063/1.1768163
Jiang, Hong, and Weitao Yang. “Conjugate-gradient optimization method for orbital-free density functional calculations.The Journal of Chemical Physics 121, no. 5 (August 2004): 2030–36. https://doi.org/10.1063/1.1768163.
Jiang H, Yang W. Conjugate-gradient optimization method for orbital-free density functional calculations. The Journal of chemical physics. 2004 Aug;121(5):2030–6.
Jiang, Hong, and Weitao Yang. “Conjugate-gradient optimization method for orbital-free density functional calculations.The Journal of Chemical Physics, vol. 121, no. 5, Aug. 2004, pp. 2030–36. Epmc, doi:10.1063/1.1768163.
Jiang H, Yang W. Conjugate-gradient optimization method for orbital-free density functional calculations. The Journal of chemical physics. 2004 Aug;121(5):2030–2036.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

August 2004

Volume

121

Issue

5

Start / End Page

2030 / 2036

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences