Multigrid method for electronic structure calculations
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© 2001 American Physical Society (APS). This is the accepted version of the following article: Heiskanen, M. & Torsti, T. & Puska, M. J. & Nieminen, Risto M. 2001. Multigrid method for electronic structure calculations. Physical Review B. Volume 63, Issue 24. 245106/1-8. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.63.245106, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.63.245106.
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Date
2001
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Language
en
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245106/1-8
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Physical Review B, Volume 63, Issue 24
Abstract
A general real-space multigrid algorithm for the self-consistent solution of the Kohn-Sham equations appearing in the state-of-the-art electronic-structure calculations is described. The most important part of the method is the multigrid solver for the Schrödinger equation. Our choice is the Rayleigh quotient multigrid method (RQMG), which applies directly to the minimization of the Rayleigh quotient on the finest level. Very coarse correction grids can be used, because there is, in principle, no need to represent the states on the coarse levels. The RQMG method is generalized for the simultaneous solution of all the states of the system using a penalty functional to keep the states orthogonal. The performance of the scheme is demonstrated by applying it in a few molecular and solid-state systems described by nonlocal norm-conserving pseudopotentials.Description
Keywords
Kohn-Sham equations, electronic-structure calculations
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Citation
Heiskanen, M. & Torsti, T. & Puska, M. J. & Nieminen, Risto M. 2001. Multigrid method for electronic structure calculations. Physical Review B. Volume 63, Issue 24. 245106/1-8. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.63.245106.