Journal
JOURNAL OF COMPUTATIONAL PHYSICS
Volume 231, Issue 8, Pages 3166-3180Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2011.12.043
Keywords
Density functional theory; Kohn-Sham equation; Hexahedral finite element; Local refinement; Modified mass-lumping; Eigenpair recovery
Funding
- National Science Foundation of China [10871198, 10971059, 61033009]
- Funds for Creative Research Groups of China [11021101]
- National Basic Research Program of China [2011CB309702, 2011CB309703]
- National High Technology Research and Development Program of China [2010AA012303]
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We design a Kohn-Sham equation solver based on hexahedral finite element discretizations. The solver integrates three schemes proposed in this paper. The first scheme arranges one a priori locally-refined hexahedral mesh with appropriate multiresolution. The second one is a modified mass-lumping procedure which accelerates the diagonalization in the self-consistent field iteration. The third one is a finite element recovery method which enhances the eigenpair approximations with small extra work. We carry out numerical tests on each scheme to investigate the validity and efficiency, and then apply them to calculate the ground state total energies of nanosystems C-60, C-120, and C275H172. It is shown that our solver appears to be computationally attractive for finite element applications in electronic structure study. Crown Copyright (C) 2012 Published by Elsevier Inc. All rights reserved.
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