Tight-binding bond parameters for dimers across the periodic table from density-functional theory
نویسندگان
چکیده
منابع مشابه
Density functional tight binding.
This paper reviews the basic principles of the density-functional tight-binding (DFTB) method, which is based on density-functional theory as formulated by Hohenberg, Kohn and Sham (KS-DFT). DFTB consists of a series of models that are derived from a Taylor series expansion of the KS-DFT total energy. In the lowest order (DFTB1), densities and potentials are written as superpositions of atomic ...
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ژورنال
عنوان ژورنال: Physical Review Materials
سال: 2021
ISSN: 2475-9953
DOI: 10.1103/physrevmaterials.5.023801