A scaling hypothesis for corrections to total energy and stress in plane- wave based ab initio calculations
Abstract
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.
Keywords
Cite
@article{arxiv.mtrl-th/9505007,
title = {A scaling hypothesis for corrections to total energy and stress in plane- wave based ab initio calculations},
author = {G. -M. Rignanese and Ph. Ghosez and J. -C. Charlier and J. -P. Michenaud and X. Gonze},
journal= {arXiv preprint arXiv:mtrl-th/9505007},
year = {2009}
}
Comments
41 pages, Revtex 3.0, 10 figures