Scaling Hypothesis for Corrections To Total-energy and Stress in Plane-wave-based Ab-initio Calculations
(1995) Physical Review. B, Condensed Matter — Vol. 52, n° 11, p. 8160-8178 (1995)
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- Abstract
- We present a technique aimed at preventing plane-wave-based total energy and stress calculations from the effect of abrupt changes in basis set size. This scheme relies on the interpolation of energy as a function of the number of plane waves and on a scaling hypothesis that allows us to perform the interpolation for a unique reference volume. From a theoretical point of view, the method is compared to those already proposed in the literature, and its more rigorous derivation is emphasized. From a practical point of view, we illustrate the importance of the correction on different materials (Si, BaTiO3, and He) corresponding to different types of bonding, and to different k-point samplings and cutoff energies. Then, we compare the different approaches for the calculation of a(0), B-0, and B-0' in bulk silicon.
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Rignanese, G.-M., Ghosez, P., Charlier, J.-C., Michenaud, J.-P., & Gonze, X. (1995). Scaling Hypothesis for Corrections To Total-energy and Stress in Plane-wave-based Ab-initio Calculations. Physical Review. B, Condensed Matter, 52(11), 8160-8178. https://doi.org/10.1103/PhysRevB.52.8160 (Original work published 1995)