Abstract
We present a quadratic finite element approach to discretize the Kohn-Sham equations on structured non-uniform meshes. A multigrid FAC preconditioner is proposed to iteratively solve the equations by an accelerated steepest descent scheme. The method was implemented using SAMRAI, a parallel software infrastructure for general AMR applications. Examples of applications to small nanoclusters calculations are presented.
| Original language | English |
|---|---|
| Pages (from-to) | 759-773 |
| Number of pages | 15 |
| Journal | Journal of Computational Physics |
| Volume | 223 |
| Issue number | 2 |
| DOIs | |
| State | Published - May 1 2007 |
| Externally published | Yes |
Funding
We thank B. Lee, J. Pask and F. Gygi for useful discussions. The numerical simulations were carried out on the Lawrence Livermore National Laboratory Linux cluster MCR. This work was performed under the auspices of the US Department of Energy by University of California Lawrence Livermore National Laboratory Under Contract No. W-7405-Eng-48.
Keywords
- Composite mesh
- Finite element method
- Kohn-Sham equations
- Multigrid
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