apr 7, 1904 - DFT validity comparison

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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.

Lejaeghere, K. et al. Reproducibility in density functional theory calculations of solids. Science 351, aad3000 (2016).

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