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SMEAGOL  
 
SMEAGOL
Description 
Smeagol is an ab initio electronic transport code based on a combination of Density Functional Theory (DFT) and Non-Equilibrium Green's function transport methods (NEGF). It has been designed to describe two terminal nanoscale devices, for which the potential drop must be calculated accurately.
 
Smeagol uses DFT as main electronic structure tool. The Kohn-Sham equations for an open non-periodic system are solved in the NEGF scheme, and the current is then extracted from the Landauer formula. At present we have chosen SIESTA as our DFT platform, although other possible methods are under investigation. SIESTA is particularly convenient since it uses a localized pseudo-atomic basis set, which allows order N scaling.

Official Homepage
      
Documentation
Users Manual
SMEAGOL Manual (Wiki|PDF)

Other References
  1. SMEAGOL discussion List
  2. Smeagol Wiki
  3. More Publications
License Agreement and Citation Format
License Agreement
SMEAGOL Academic License

Citation Format 
  1. Algorithm for the construction of self-energies for electronic transport calculations based on singularity elimination and singular value decomposition, Ivan Rungger and Stefano Sanvito, Phys. Rev. B. 78, 035407 (2008), Also cond-mat/0712.1369
  2. Theoretical and Computational Aspects of electronic transport at the Nanoscale, Alexandre Reily Rocha, PhD Thesis, University of Dublin, Trinity College 2007
  3. Spin and Molecular Electronics in Atomically-Generated Orbital Landscapes, Alexandre Reily Rocha, Victor Garcia-Suarez, Steve W. Bailey, Colin J. Lambert, Jaime Ferrer and Stefano Sanvito, Phys. Rev. B. 73, 085414 (2006), Also cond-mat/0510083.
  4. Towards Molecular Spintronics, Alexandre Reily Rocha, Victor Garcia-Suarez, Steve W. Bailey, Colin J. Lambert, Jaime Ferrer and Stefano Sanvito, Nature Materials 4, 335 (2005).
How to Access the Program 
 
Availability
Servers Versions Paths Parallelization Methods
Fuji      
Aurora      
Cirrus      
Axle      
Using the Program
 
Additional Notes
 
Last Updated - 4th Oct 2011
 
     
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