Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations∗
Revised: 11 June 2014
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.
Mathematics Subject Classification: 65N15 / 65N25 / 35P30 / 81Q05
Key words: 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
© EDP Sciences, SMAI 2015