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

Authors:
J. -L. Fattebert;R. D. Hornung;A. M. Wissink
Affiliations:
Center for Applied Scientific Computing (CASC), Lawrence Livermore National Laboratory, 7000 East Avenue, L-561, Livermore, CA 94551, United States;Center for Applied Scientific Computing (CASC), Lawrence Livermore National Laboratory, 7000 East Avenue, L-561, Livermore, CA 94551, United States;Center for Applied Scientific Computing (CASC), Lawrence Livermore National Laboratory, 7000 East Avenue, L-561, Livermore, CA 94551, United States
Venue:
Journal of Computational Physics
Year:
2007

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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.