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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