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Get Free AccessWe 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.
Gerald Jordan, Martijn Marsman, Yoon‐Suk Kim, Kresse Georg (2012). Fast iterative interior eigensolver for millions of atoms. Journal of Computational Physics, 231(14), pp. 4836-4847, DOI: 10.1016/j.jcp.2012.04.010.
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Type
Article
Year
2012
Authors
4
Datasets
0
Total Files
0
Language
English
Journal
Journal of Computational Physics
DOI
10.1016/j.jcp.2012.04.010
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