Data from: Choosing tight-binding models for accurate optoelectronic responses

Tight-binding models provide great insight and are a low-cost alternative
to ab initio methods for the calculation of a material’s electronic
structure. These models are used to calculate optical responses, including
nonlinear optical effects such as the shift current bulk photovoltaic
effect. The validity of tight-binding models is often evaluated by
comparing their band structures to those calculated with density
functional theory. However, we find that band structure agreement is a
necessary but not sufficient condition for accurate optical response
calculations. We compute the shift current response and dielectric tensor
using a variety of tight-binding models of MoS2, including both
Slater-Koster and Wannier tight-binding models that treat the Mo 4d
orbitals and/or S 3p orbitals. We also truncate hoppings in the Wannier
function models to next-nearest-neighbor, as is common in tight-binding
methods, in order to gauge the effect on optical response. By examining
discrepancies in energies and optical matrix elements, we determine the
interpolation quality of the different tight-binding models and establish
that agreement in both band structure and wave functions is required to
accurately model optical response.