Geodesic
Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
Chen, Huajie1 ; Schneider, Reinhold1
1 Institut für Mathematik, Technische Universität Berlin, Straße des 17. Juni 136, 10623 Berlin, Germany.
ESAIM: Mathematical Modelling and Numerical Analysis , Tome 49 (2015) no. 3, pp. 755-785

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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.

Reçu le :
DOI : 10.1051/m2an/2014052
Classification : 65N15, 65N25, 35P30, 81Q05
Keywords: 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

Chen, Huajie 1 ; Schneider, Reinhold 1

1 Institut für Mathematik, Technische Universität Berlin, Straße des 17. Juni 136, 10623 Berlin, Germany. 
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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

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