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Towards a linear-scaling algorithm for electronic structure calculations with the tight-binding Korringa–Kohn–Rostoker Green function method

Authors: Rudolf Zeller;

Towards a linear-scaling algorithm for electronic structure calculations with the tight-binding Korringa–Kohn–Rostoker Green function method

Abstract

The proposed algorithm is based on the exponential decay of the screened structure constants in the tight-binding (TB) Korringa–Kohn–Rostoker (KKR) Green function method and on a spatial truncation of the Green function in the spirit of Kohn's principle of nearsightedness of electronic matter. The KKR matrix equations are solved iteratively and non-zero electronic temperatures are used to accelerate the iterations. The dependence of the total energy accuracy on the size of the truncation region was investigated for large Cu and Pd supercells and it was found that total energy errors smaller than 2 meV could be achieved if the truncation region contained a few thousand atoms.

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Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
25
Average
Top 10%
Top 10%
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