Fast iterative interior eigensolver for millions of atoms
- Author(s)
- Gerald Jordan, Martijn Marsman, Yoon-Suk Kim, Georg Kresse
- Abstract
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(s)
- Computational Materials Physics
- Journal
- Journal of Computational Physics
- Volume
- 231
- Pages
- 4836-4847
- No. of pages
- 12
- ISSN
- 0021-9991
- DOI
- https://doi.org/10.1016/j.jcp.2012.04.010
- Publication date
- 2012
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/664c6ffc-7092-422f-806a-7d8e2f00ce4d