Back to Search
Start Over
Conjugate-gradient optimization method for orbital-free density functional calculations.
- Source :
-
Journal of Chemical Physics . 8/1/2004, Vol. 121 Issue 5, p2030-2036. 7p. 1 Diagram, 4 Graphs. - Publication Year :
- 2004
-
Abstract
- 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. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 121
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 13791275
- Full Text :
- https://doi.org/10.1063/1.1768163