Krylov subspace method for evaluating the self-energy matrices in electron transport calculations

Publication: Research - peer-reviewJournal article – Annual report year: 2008

View graph of relations

We present a Krylov subspace method for evaluating the self-energy matrices used in the Green's function formulation of electron transport in nanoscale devices. A procedure based on the Arnoldi method is employed to obtain solutions of the quadratic eigenvalue problem associated with the infinite layered systems of the electrodes. One complex and two real shift-and-invert transformations are adopted to select interior eigenpairs with complex eigenvalues on or in the vicinity of the unit circle that correspond to the propagating and evanescent modes of most influence in electron transport calculations. Numerical tests within a density functional theory framework are provided to validate the accuracy and robustness of the proposed method, which in most cases is an order of magnitude faster than conventional methods.
Original languageEnglish
JournalPhysical Review B (Condensed Matter and Materials Physics)
Publication date2008
Volume77
Issue15
Pages155301
ISSN1098-0121
DOIs
StatePublished

Bibliographical note

Copyright 2008 American Physical Society

CitationsWeb of Science® Times Cited: 12

Keywords

  • CONDUCTANCE, GREENS-FUNCTION, FORMULA, ARNOLDI ALGORITHM, COMPLEX SHIFT, SURFACES, JUNCTIONS, QUADRATIC EIGENVALUE PROBLEM
Download as:
Download as PDF
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
PDF
Download as HTML
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
HTML
Download as Word
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
Word

Download statistics

No data available

ID: 4810779