Title of article
Finite element approach for density functional theory calculations on locally-refined meshes
Author/Authors
Fattebert، نويسنده , , J.-L. and Hornung، نويسنده , , R.D. and Wissink، نويسنده , , A.M.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2007
Pages
15
From page
759
To page
773
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.
Keywords
multigrid , Finite element method , Kohn–Sham equations , Composite mesh
Journal title
Journal of Computational Physics
Serial Year
2007
Journal title
Journal of Computational Physics
Record number
1479741
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