Nonlinear algorithm for the solution of the Kohn-Sham equations in solids
We apply a nonlinear multigrid algorithm, named the full approximation storage (FAS) scheme, to the Kohn-Sham equations for pseudopotential band structure calculations. Traditionally, the nonlinear self-consistent problem is linearized into successive fixed potential eigenvalue problems with potenti...
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| Published in: | Journal of physics. Condensed matter Vol. 17; no. 25; p. 3701 |
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| Main Authors: | , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
England
29.06.2005
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| ISSN: | 0953-8984 |
| Online Access: | Get more information |
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| Summary: | We apply a nonlinear multigrid algorithm, named the full approximation storage (FAS) scheme, to the Kohn-Sham equations for pseudopotential band structure calculations. Traditionally, the nonlinear self-consistent problem is linearized into successive fixed potential eigenvalue problems with potentials updated between them. In the new method, the self-consistent problem is solved directly with the FAS scheme. First, the error of self-consistence in density is calculated; then, an FAS coarse grid problem is defined and solved; finally, a correction is interpolated to the fine grid to modify the density. The eigenvalue problem is integrated inside the FAS scheme, and evolves along with the self-consistent problem within the FAS frame. Calculations are demonstrated for Si and Al. |
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| Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ISSN: | 0953-8984 |
| DOI: | 10.1088/0953-8984/17/25/001 |