most citedDeviations from piecewise linearity in the solid-state limit with approximate density functionals

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cond-mat.other2014★ 53 cited

Deviations from piecewise linearity in the solid-state limit with approximate density functionals

Vojtěch Vlček, Helen R. Eisenberg, Gerd Steinle-Neumann +2

In exact density functional theory (DFT) the total ground-state energy is a series of linear segments between integer electron points, a condition known as "piecewise linearity". D…