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Topic Title: DensEl: An O(N) Tight Binding Code
Topic Summary: C. Goringe, P. Godwin, D. Bowler. Free linear scaling tight binding code
Created On: 4/3/2008 3:53 PM

 4/3/2008 3:53 PM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

DensEl is an O(N) (or linear scaling) tight binding code written in the first place by Chris Goringe with contributions by Paul Godwin and David Bowler. It implements the Li, Nunes and Vanderbilt technique for finding the density matrix (and hence the total energy and forces) and has been used in calculations of semiconductor surfaces (GaAs(001) and Si(001) primarily) on systems of up to several thousand atoms.

Citation: C. Goringe, P. Godwin, D. Bowler, "An DensEl: O(N) Tight Binding Code." Last update March 15, 2006.

Sample Publications:
``Density functional calculations of Ge(105): Local basis sets and O(N) methods'', T. Miyazaki, D. R. Bowler, R. Choudhury and M. J. Gillan, Phys. Rev. B 76, 115327 (2007).

``Molecular interactions and decomposition pathways of NH3 on Si(001)'', D.R. Bowler and J.H.G. Owen, Phys. Rev. B, 75, 155310 (2007).

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