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We obtain parameters for non-orthogonal and orthogonal TB models fromtwo-atomic molecules for all combinations of elements of period 1 to 6 andgroup 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomicand heteroatomic dimers show clear chemical trends. In particular, using ourparameters we compare to the rectangular d-band model, the reduced sp TB modelas well as canonical TB models for sp- and d-valent systems which have longbeen used to gain qualitative insight into the interatomic bond. Thetransferability of our dimer-based TB bond parameters to bulk systems isdiscussed exemplarily for the bulk ground-state structures of Mo and Si. Ourdimer-based TB bond parameters provide a well-defined and promising startingpoint for developing refined TB parameterizations and for making the insight ofTB available for guiding materials design across the periodic table.

Tight-binding bond parameters for dimers across the periodic table from density-functional theory