State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems

Christof Vömel, Stanimire Z. Tomov, Osni A. Marques, A. Canning, Lin Wang Wang, Jack J. Dongarra

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

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 languageEnglish
Pages (from-to)7113-7124
Number of pages12
JournalJournal of Computational Physics
Volume227
Issue number15
DOIs
StatePublished - Jul 20 2008
Externally publishedYes

Funding

This work was supported by the US Department of Energy under LAB03-17 initiative, Contract Nos. DE-FG02-03ER25584 and DE-AC03-76SF00098.

FundersFunder number
U.S. Department of EnergyDE-FG02-03ER25584, LAB03-17, DE-AC03-76SF00098

    Keywords

    • Computational nano-technology
    • Davidson's method
    • Electronic structure
    • Implicitly restarted Arnoldi
    • Preconditioned conjugate gradients

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