A scaling hypothesis for corrections to total energy and stress in plane- wave based ab initio calculations

Details A scaling hypothesis for corrections to total energy and stress in plane- wave based ab initio calculations A scaling hypothesis for corrections to total energy and stress in plane- wave based ab initio calculations

1995-05-16

arxiv.org/abs/mtrl-th/9505007v3

Phys. Rev. B 52, 8160 (1995).

Physics

Condensed Matter

Materials Science

41 pages, Revtex 3.0, 10 figures

Scientific paper

10.1103/PhysRevB.52.8160

We present a new technique aimed at preventing plane-wave based total energy and stress calculations from the effect of abrupt changes in basis set size. This s cheme relies on the interpolation of energy as a function of the number of plane waves, and on a scaling hypothesis that allows to perform the interpolation for a unique reference volume. From a theoretical point of view, the new method is compared to those already pr oposed in the literature, and its more rigorous derivation is emphasized. From a practical point of view, we illustrate the importance of the correction o n different materials (Si, BaTiO3, and He) corresponding to different types of b onding, and to different k-point samplings and cut-off energies. Then, we compare the different approaches for the calculation of the lattice par ameter, the bulk modulus, and its derivative versus pressure in bulk silicon.

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