Fast iterative interior eigensolver for millions of atoms

Autor(en)

Gerald Jordan, Martijn Marsman, Yoon-Suk Kim, Georg Kresse

Abstrakt

We show that a combination of the Generalized Davidson method and harmonic Ritz values (called harmonic Davidson) is well-suited for solving large interior eigenvalue problems using a plane wave basis. The algorithm enables us to calculate impurity and band edge states for systems of 100,000 atoms in about one day on 32 cores. We demonstrate the capabilities of the method by calculating the electronic states of a large GaAs quantum dot embedded in an AlAs matrix.

Organisation(en)

Computergestützte Materialphysik

Journal

Journal of Computational Physics

Band

231

Seiten

4836-4847

Anzahl der Seiten

12

ISSN

0021-9991

DOI

https://doi.org/10.1016/j.jcp.2012.04.010

Publikationsdatum

2012

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/664c6ffc-7092-422f-806a-7d8e2f00ce4d