Finite element approach for density functional theory calculations on locally-refined meshes

J. L. Fattebert; R. D. Hornung; A. M. Wissink

doi:10.1016/j.jcp.2006.10.013

Finite element approach for density functional theory calculations on locally-refined meshes

J. L. Fattebert, R. D. Hornung, A. M. Wissink

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35 Scopus citations

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	https://doi.org/10.1016/j.jcp.2006.10.013
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.

Funders	Funder number
Lawrence Livermore National Laboratory	W-7405-Eng-48
U.S. Department of Energy

Keywords

Composite mesh
Finite element method
Kohn-Sham equations
Multigrid

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10.1016/j.jcp.2006.10.013

Cite this

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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.",

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Finite element approach for density functional theory calculations on locally-refined meshes

Abstract

Funding

Keywords

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