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Low Complexity Algorithms for Electronic Structure Calculations

Electronic structure calculations which are based on Wannier, like localized orbitals or the related density matrix, are an alternative to conventional calculations based on extended orbitals. For large systems this approach is potentially faster since it offers O(N) scaling with respect to the numb...

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Bibliographic Details
Published in:Journal of computational physics 1995-05, Vol.118 (2), p.261-268
Main Author: Goedecker, S.
Format: Article
Language:English
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Summary:Electronic structure calculations which are based on Wannier, like localized orbitals or the related density matrix, are an alternative to conventional calculations based on extended orbitals. For large systems this approach is potentially faster since it offers O(N) scaling with respect to the number of atoms in the system. We derive a class of algorithms based on projection to calculate either the localized orbitals or the density matrix.
ISSN:0021-9991
1090-2716
DOI:10.1006/jcph.1995.1097