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Trinity College Dublin

Currrent induced forces on molecules

Research Field: 
Physics
Resource Type: 
Compute
Resource Class: 
A
Lead PI: 
Prof. Stefano Sanvito
Abstract: 
Investigation of the effect of current induced forces on electron-phonon coupling at the metal-molecular-metal junction. This research includes exact evaluation of current induced forces based on first-principles and implementation into exinsting program package. The transport properties are calculated within the formalism of nonequilibrium Green\'s Functions as implemented in the Smeagol code. The density functional theory part of the Smeagol is based on SIESTA package.
Start Date: 
01/2011
Duration: 
12.00months

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