Fig. 4: Assessing the accuracy of the method by comparing multiple fits.
From: Quantifying the role of the lattice in metal–insulator phase transitions
Fits (a) and total energy (b) for PrNiO3 based on Density Functional Theory + Dynamical Mean Field Theory data from ref. 6; green lines correspond to the optimal polynomial fit, red lines to 4th and 6th kept constant to the values extracted for SmNiO3, and only the quadratic term fitted to the data.
