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Topic Title: ParaDens: A Parallel O(N) Tight Binding Code
Topic Summary: D. Bowler. Free linear-scaling DFT for large systems, principally for semiconductors
Created On: 2/7/2007 6:03 PM

 2/7/2007 6:03 PM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

This is a linear-scaling density functional theory code for large systems, principally for semiconductors. ParaDens is a parallel implementation of the Li, Nunes and Vanderbilt algorithm for linear scaling tight binding. It shares many routines and characteristics with CONQUEST (which has been released on a limited basis) and is freely available on a collaborative basis.

Citation: Bowler, David. "ParaDens: A Parallel O(N) Tight Binding Code." Conquest. Last updated 03/15/2006.

Launch Site

Sample publications:
• ``Order-N first-principles calculations with the CONQUEST code'', M. J. Gillan, D. R. Bowler, A. S. Torralba and T. Miyazaki, Comp. Phys. Commun. 177, 14 (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).
• ``Molecular conduction: do time-dependent simulations tell you more than the Landauer approach ?'', Cristian G. Sanchez, Maria Stamenova, D. R. Bowler, Andrew P. Horsfield, Stefano Sanvito and Tchavdar N. Todorov, J. Chem. Phys. 124, 214708 (2006).

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