DensEl: An O(N) Tight Binding Code

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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, now updated and maintained by me. I have released v2.14b (15/11/2002)

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.

DensEl is being used in various parts of the world at the moment, including:
  • Tsukuba, Japan (modelling BN)
  • Cornell, USA (modelling benzene and pentacene on Si(001))
  • Toronto, Canada (modelling benzene and halogens on Si(001) and Si(111))
  • Oxford, UK (modelling Bi/Si(001))
  • London, UK (modelling Ge/Si(001), Bi/Si(001), H-Si(001) and soon InAs/GaAs)

There are some more pages giving details of compilation, running etc listed below:

If you would like more details, please contact me. It is available freely on a collaborative basis.

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David Bowler