Density functional tight binding

DOI10.1098/RSTA.2012.0483MaRDI QIDQ2955615zbMATH OpenOpenAlexWikidataFDO

Authors Marcus Elstner, Gotthard Seifert

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

density-functional tight-binding methodKohn-Sham orbitalsoverlap matricesscaled Coulomb laws

Mathematics Subject Classification ID

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

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Cited in

(10)

• A factorizable formulation of tight binding
• Locality of interatomic interactions in self-consistent tight binding models
• Analysis of self-consistent extended Hückel theory (SC-EHT): a new look at the old method
• Body-ordered approximations of atomic properties
• Tight-binding Hamiltonian from first-principles calculations
• Self-consistent tight binding model adapted for hydrocarbon systems
• Bound States In and Out of the Continuum in Nanoribbons with Wider Sections: A Novel Algorithm based on the Recursive S‐Matrix Method
• An efficient optimization algorithm that hybridizes DFTB and DFT theories both operated within the modified basin hopping method
• Plato: A localised orbital based density functional theory code
• A Wigner matrix based convolution algorithm for matrix elements in the LCAO method

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