2004/01/31 by Hong Jiang, Weitao Yang · 52 citations
Earth and Planetary Sciences · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Applied mathematics #Computer science #Conjugate gradient method #Density functional theory #Gradient descent #Hybrid functional #Mathematical optimization #Mathematics #Nonlinear conjugate gradient method #Orbital-free density functional theory #Physics #Physics of Superconductivity and Magnetism #Pseudopotential #Quantum mechanics #Quartic function #Spin (aerodynamics) #Statistical physics #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.1063/1.1768163
published in The Journal of Chemical Physics 121(5), 2030-2036 (American Institute of Physics) · 7 pages, 4 figures
arxiv created 2004/05/07 · openalex publication_date 2004/07/14 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.