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Journal of Computational Electronics

, Volume 7, Issue 3, pp 297–300 | Cite as

Eigenvalue solvers for atomistic simulations of electronic structures with NEMO-3D

  • M. Naumov
  • S. Lee
  • B. Haley
  • H. Bae
  • S. Clark
  • R. Rahman
  • H. Ryu
  • F. Saied
  • G. Klimeck
Article

Abstract

The atomistic simulations of electronic structures, using a tight binding model with millions of atoms, require solution of very large sparse Hermitian eigenvalue problems. To obtain the eigenpairs of interest in the interior of the spectrum, we must take advantage of the most efficient parallel numerical algorithms. Several methods have been developed and implemented in Nanoelectronic Modeling software package NEMO-3D, including (P)ARPACK, (Block) Lanczos and Tracemin. In this paper, the performance and tradeoffs of these algorithms for realistic models are discussed. The effectiveness of code optimization techniques such as SSE2 vectorization is also presented.

Keywords

Lanczos PARPACK Tracemin Eigenvalues Atomistic Tight binding Quantum dot NEMO-3D 

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Copyright information

© Springer Science+Business Media LLC 2008

Authors and Affiliations

  • M. Naumov
    • 1
  • S. Lee
    • 2
  • B. Haley
    • 2
  • H. Bae
    • 2
  • S. Clark
    • 3
  • R. Rahman
    • 2
  • H. Ryu
    • 2
  • F. Saied
    • 3
  • G. Klimeck
    • 2
  1. 1.Department of Computer SciencePurdue UniversityWest LafayetteUSA
  2. 2.School of Electrical and Computer EngineeringPurdue UniversityWest LafayetteUSA
  3. 3.Rosen Center for Advanced ComputingPurdue UniversityWest LafayetteUSA

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