Conjugate-Gradient Optimization Method for Orbital-free Density Functional Calculations

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 numerical methodology. In this paper, we developed a new 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 new method is an approximate line-search scheme and a collective treatment of two spin densities in the case of spin-dependent ETF problem. Test calculations for a quartic two-dimensional quantum dot system and a three-dimensional sodium cluster,$\mr{Na}_{216}$, with a local pseudopotential demonstrate that the method is accurate and efficient.