| Issue |
ESAIM: M2AN
Volume 49, Number 3, May-June 2015
|
|
|---|---|---|
| Page(s) | 755 - 785 | |
| DOI | https://doi.org/10.1051/m2an/2014052 | |
| Published online | 08 April 2015 | |
Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations∗
Institut für Mathematik, Technische Universität Berlin, Straße des 17. Juni
136, 10623 Berlin, Germany.
hjchen@lsec.cc.ac.cn; schneidr@math.tu-berlin.de
Received:
27
February
2012
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
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