Reproducibility in density functional theory calculations of solids

Abstract

A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation. Lejaeghere et al. compared the calculated values for the equation of states for 71 elemental crystals from 15 different widely used DFT codes employing 40 different potentials (see the Perspective by Skylaris). Although there were variations in the calculated values, most recent codes and methods converged toward a single value, with errors comparable to those of experiment. Science , this issue p. 10.1126/science.aad3000 ; see also p. 1394