Abstract
The band edge states determine optical and electronic properties of semiconductor nano-structures which can be computed from an interior eigenproblem. We study the reliability and performance of state-of-the-art iterative eigensolvers on large quantum dots and wires, focusing on variants of preconditioned CG, Lanczos, and Davidson methods. One Davidson variant, the GD + k (Olsen) method, is identified to be as reliable as the commonly used preconditioned CG while consistently being between two and three times faster.
Original language | English |
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Pages (from-to) | 7113-7124 |
Number of pages | 12 |
Journal | Journal of Computational Physics |
Volume | 227 |
Issue number | 15 |
DOIs | |
State | Published - Jul 20 2008 |
Externally published | Yes |
Funding
This work was supported by the US Department of Energy under LAB03-17 initiative, Contract Nos. DE-FG02-03ER25584 and DE-AC03-76SF00098.
Funders | Funder number |
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U.S. Department of Energy | DE-FG02-03ER25584, LAB03-17, DE-AC03-76SF00098 |
Keywords
- Computational nano-technology
- Davidson's method
- Electronic structure
- Implicitly restarted Arnoldi
- Preconditioned conjugate gradients