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Physical Review B
Article
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Physical Review B
Article . 2010 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
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https://dx.doi.org/10.48550/ar...
Article . 2010
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Approximating densities of states with gaps

Authors: Haydock, Roger; Nex, C. M. M.;

Approximating densities of states with gaps

Abstract

Reconstructing a density of states or similar distribution from moments or continued fractions is an important problem in calculating the electronic and vibrational structure of defective or non-crystalline solids. For single bands a quadratic boundary condition introduced previously [Phys. Rev. B 74, 205121 (2006)] produces results which compare favorably with maximum entropy and even give analytic continuations of Green functions to the unphysical sheet. In this paper, the previous boundary condition is generalized to an energy-independent condition for densities with multiple bands separated by gaps. As an example it is applied to a chain of atoms with s, p, and d bands of different widths with different gaps between them. The results are compared with maximum entropy for different levels of approximation. Generalized hypergeometric functions associated with multiple bands satisfy the new boundary condition exactly.

Accepted for publication in Physical Review B

Related Organizations
Keywords

Condensed Matter - Strongly Correlated Electrons, Strongly Correlated Electrons (cond-mat.str-el), FOS: Physical sciences, Mathematical Physics (math-ph), Mathematical Physics

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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!
1
Average
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Average
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