Tight Binding Parameters by DFT mapping
Ab-initio to Tight-Binding Working Group
This resource belongs to the Ab-initio to Tight-Binding Working Group group.
The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB parameters. The traditional way of obtaining the ETB parameters is by fitting to experiment data,or critical theoretical bandedges and symmetries rather than a foundational mapping. A further shortcoming of traditional ETB is the lack of an explicit basis. Alternatively, a DFT mapping process which constructs TB parameters and explicit basis from DFT calculations can be applied. Here the ETB parameters by DFT mapping are listed.
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