This paper investigates the augmented plane wave methods which are widely used in full-potential electronic structure calculations. These methods introduce basis functions that describe different regions using different discretization schemes. We construct a nonconforming method based on this idea and present an a priori error analysis for both linear Schrödinger type equations and nonlinear Kohn−Sham equations. Some numerical experiments are presented to support our theory.
DOI : 10.1051/m2an/2014052
Mots-clés : Kohn−Sham density functional theory, augmented plane wave methods, nonconforming, a priori error estimate.∗Financial support from the Alexander von Humboldt Foundation under grant CHN 1138663 STP
@article{M2AN_2015__49_3_755_0,
author = {Chen, Huajie and Schneider, Reinhold},
title = {Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations},
journal = {ESAIM: Mathematical Modelling and Numerical Analysis },
pages = {755--785},
publisher = {EDP-Sciences},
volume = {49},
number = {3},
year = {2015},
doi = {10.1051/m2an/2014052},
zbl = {1330.65170},
mrnumber = {3342227},
language = {en},
url = {http://www.numdam.org/articles/10.1051/m2an/2014052/}
}
TY - JOUR AU - Chen, Huajie AU - Schneider, Reinhold TI - Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations JO - ESAIM: Mathematical Modelling and Numerical Analysis PY - 2015 SP - 755 EP - 785 VL - 49 IS - 3 PB - EDP-Sciences UR - http://www.numdam.org/articles/10.1051/m2an/2014052/ DO - 10.1051/m2an/2014052 LA - en ID - M2AN_2015__49_3_755_0 ER -
%0 Journal Article %A Chen, Huajie %A Schneider, Reinhold %T Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations %J ESAIM: Mathematical Modelling and Numerical Analysis %D 2015 %P 755-785 %V 49 %N 3 %I EDP-Sciences %U http://www.numdam.org/articles/10.1051/m2an/2014052/ %R 10.1051/m2an/2014052 %G en %F M2AN_2015__49_3_755_0
Chen, Huajie; Schneider, Reinhold. Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations. ESAIM: Mathematical Modelling and Numerical Analysis , Tome 49 (2015) no. 3, pp. 755-785. doi : 10.1051/m2an/2014052. http://www.numdam.org/articles/10.1051/m2an/2014052/
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