Eigenvalue solvers for atomistic simulations of electronic structures with NEMO-3D
2008; Springer Science+Business Media; Volume: 7; Issue: 3 Linguagem: Inglês
10.1007/s10825-008-0223-5
ISSN1572-8137
AutoresMaxim Naumov, Seungwon Lee, Benjamin P Haley, Hagyoul Bae, Stephen Clark, Rajib Rahman, Ha Im Ryu, Faisal Saied, Gerhard Klimeck,
Tópico(s)Surface and Thin Film Phenomena
ResumoThe 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.
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