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

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

2004-01-19

arxiv.org/abs/cond-mat/0401337v2

Physics

Condensed Matter

Materials Science

7 pages, 4 figures

Scientific paper

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 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.

Affiliated with

Also associated with

No associations

Rating

Conjugate-Gradient Optimization Method for Orbital-free Density Functional Calculations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Conjugate-Gradient Optimization Method for Orbital-free Density Functional Calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Conjugate-Gradient Optimization Method for Orbital-free Density Functional Calculations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-569801