Fig. 2. Comparison of speed against accuracy for transport calculations.

Existing methods for calculating electron transport properties are either computationally efficient but inaccurate (constant relaxation time, CRT, orange) or accurate but highly computationally demanding (density functional perturbation theory combined with Wannier interpolation, DFPT + Wannier, teal). The approach outlined in this work (pink) demonstrates accuracy comparable to state-of-the-art methods at ~1/500th of the computational cost. a The time required to obtain electron mobility for each method is broken down by the time spent computing first-principles inputs and performing the scattering and transport calculations. b The mean absolute percentage error in the calculated mobility at 300 K is compared to the total computational time (including the time to obtain all first-principles inputs). Results are averaged for NbFeSb (p-type, n = 2 × 10²⁰ cm⁻³, DFPT + Wannier^39,90) and Ba₂BiAu (n-type, n = 1 × 10¹⁴ cm⁻³, DFPT + Wannier⁹¹). In (b), the mobility error is referenced with respect to state-of-the-art DFPT + Wannier calculations as high-quality experimental data were not available. The full timing breakdown for each material is provided in Supplementary Tables 2 and 3. Constant relaxation time calculations were performed with τ = 10 fs.