State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems
Journal Article
·
· Journal of Computational Physics
- Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States)
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.
- OSTI ID:
- 21159402
- Journal Information:
- Journal of Computational Physics, Vol. 227, Issue 15; Other Information: DOI: 10.1016/j.jcp.2008.01.018; PII: S0021-9991(08)00032-6; Copyright (c) 2008 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
- Country of Publication:
- United States
- Language:
- English
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