Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations

Chen, Huajie; Schneider, Reinhold

ESAIM: Mathematical Modelling and Numerical Analysis , Tome 49 (2015) no. 3, pp. 755-785.

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.

Classification : 65N15, 65N25, 35P30, 81Q05
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

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