[en] 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.
Disciplines :
Physics
Author, co-author :
RIGNANESE, G. M.
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
CHARLIER, J. C.
MICHENAUD, J. P.
GONZE, X.
Language :
English
Title :
SCALING HYPOTHESIS FOR CORRECTIONS TO TOTAL-ENERGY AND STRESS IN PLANE-WAVE-BASED AB-INITIO CALCULATIONS
Publication date :
1995
Journal title :
Physical Review. B, Condensed Matter
ISSN :
0163-1829
eISSN :
1095-3795
Publisher :
American Institute of Physics, New York, United States - New York
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