  We have calculated the properties of SrTiO3 (STO) using a wide array of
density functionals ranging from standard semi-local functionals to modern
range-separated hybrids, combined with several basis sets of varying
size/quality. We show how these combination's predictive ability varies
significantly, both for STO's cubic and antiferrodistortive (AFD) phases, with
the greatest variation in functional/basis set efficacy seen in modeling the
AFD phase. The screened hybrid functionals we utilized predict the structural
properties of both phases in very good agreement with experiment, especially if
used with large (but still computationally tractable) basis sets. The most
accurate results presented in this study, namely those from
HSE06/modified-def2-TZVP, stand as the most accurate modeling of STO to date
when compared to the literature; these results agree well with experimental
structural and electronic properties as well as providing insight into the band
structure alteration during the phase transition.
