Density functional tight binding

DOI10.1098/RSTA.2012.0483zbMath1353.92110OpenAlexW2330988604WikidataQ51113047 ScholiaQ51113047MaRDI QIDQ2955615

Gotthard Seifert, Marcus Elstner

Publication date: 13 January 2017

Published in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1098/rsta.2012.0483

zbMATH Keywords

overlap matricesdensity-functional tight-binding methodKohn-Sham orbitalsscaled Coulomb laws

Mathematics Subject Classification ID

Chemistry (92E99) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items (3)

Body-ordered approximations of atomic properties ⋮ Bound States In and Out of the Continuum in Nanoribbons with Wider Sections: A Novel Algorithm based on the Recursive S‐Matrix Method ⋮ Locality of interatomic interactions in self-consistent tight binding models

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