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Eigenvalue solvers for atomistic simulations of electronic structures with NEMO-3D
Other Nanotechnology Publications
  • Maxim Naumov, Purdue University - Main Campus
  • Sunhee Lee, Purdue University - Main Campus
  • Ben Haley, Purdue University - Main Campus
  • H. Bae, Purdue University - Main Campus
  • Steve Clark, Purdue University - Main Campus
  • Rajib Rahman, Purdue University - Main Campus
  • Hoon Ryu, Purdue University - Main Campus
  • Faisal Saied, Purdue University - Main Campus
  • Gerhard Klimeck, School of Electrical and Computer Engineering and Birck Nanotechnology Center, Purdue University
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
Date of this Version
7-1-2008
Citation Information
Maxim Naumov, Sunhee Lee, Ben Haley, H. Bae, et al.. "Eigenvalue solvers for atomistic simulations of electronic structures with NEMO-3D" (2008)
Available at: http://works.bepress.com/gerhard_klimeck/221/