Finite Elements approach for Density Functional Theory calculations on locally refined meshes [electronic resource].
- Washington, D.C. : United States. Dept. of Energy, 2006. and Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
- Physical Description:
- PDF-file: 24 pages; size: 0.7 Mbytes
- Additional Creators:
- Lawrence Berkeley National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
- Restrictions on Access:
- Free-to-read Unrestricted online access
- We present a quadratic Finite Elements 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.
- Published through SciTech Connect., 03/27/2006., "ucrl-jrnl-220210", Journal of Computational Physics, vol. 223, no. 2, May 1, 2007, pp. 759-773 223 2 ISSN 0021-9991; JCTPAH FT, and Hornung, R D; Wissink, A M; Fattebert, J.
- Funding Information:
View MARC record | catkey: 14062171