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

Published

Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Jiang, H; Yang, W

Published Date

  • August 2004

Published In

Volume / Issue

  • 121 / 5

Start / End Page

  • 2030 - 2036

PubMed ID

  • 15260756

Pubmed Central ID

  • 15260756

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.1768163

Language

  • eng