1995/05/18 by Gian‐Marco Rignanese, G. -M. Rignanese, Philippe Ghosez +7 · 1 citation
Engineering · Mathematics · Physics and Astronomy · Psychology · #Ab initio #Acoustic Wave Resonator Technologies #Energy (signal processing) #Geometry #Geophysics and Sensor Technology #Mathematics #Philosophy #Physics #Plane wave #Psychology #Quantum mechanics #Scaling #Statistical physics #Stress (linguistics) #Total energy #Ultrasonics and Acoustic Wave Propagation #cond-mat.mtrl-sci #mtrl-th
paper · pdf · doi:10.1103/physrevb.52.8160
published as Phys. Rev. B 52, 8160 (1995). · 41 pages, Revtex 3.0, 10 figures
arxiv created 1995/05/18 · openalex publication_date 1995/09/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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 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 a0, B0, and B0^\ensuremath' in bulk silicon.