Jiang Hong, Yang Weitao
Department of Chemistry, Duke University, Durham, North Carolina 27708-0354, USA.
J Chem Phys. 2004 Aug 1;121(5):2030-6. doi: 10.1063/1.1768163.
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.
作为传统托马斯 - 费米理论的扩展，无轨道密度泛函理论在过去十年中引起了广泛关注，这得益于更精确的动能泛函和高效数值方法的发展。在本文中，我们通过结合先前在科恩 - Sham 计算中使用的技术，开发了一种共轭梯度法来数值求解自旋相关的扩展托马斯 - 费米方程。该方法的关键要素是一种近似线搜索方案以及在自旋相关的扩展托马斯 - 费米问题中对两个自旋密度的集体处理。对具有局部赝势的四次二维量子点系统和三维钠簇 Na216 的测试计算表明，该方法准确且高效。
