Plane wave basis set correction methods for RPA correlation energies

22 Jan 2020  ·  Riemelmoser Stefan, Kaltak Merzuk, Kresse Georg ·

Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions, under which a short-range local density functional can be used to account for the basis set incompleteness error... Furthermore, we propose a one-shot extrapolation scheme based on the Lindhard response function of the homogeneous electron gas. The different basis set correction methods are used to calculate equilibrium lattice constants for prototypical solids of different bonding types. read more

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Materials Science Chemical Physics