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- W2000413114 abstract "Abstract This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for parametrization: how to calculate pseudo-atomic orbitals and matrix elements, and especially how to systematically fit the short-range repulsions. Our scope is neither to provide a historical review nor to make performance comparisons, but to give beginner’s guide for this approximate, but in many ways invaluable, electronic structure simulation method—now freely available as an open-source software package, hotbit ." @default.
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- W2000413114 date "2009-11-01" @default.
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- W2000413114 title "Density-functional tight-binding for beginners" @default.
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- W2000413114 doi "https://doi.org/10.1016/j.commatsci.2009.07.013" @default.
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