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Tran<strong>Siesta</strong> (J. L. Mozos, M. Brandbyge, K. Stokbro, J. Taylor & P. Ordejon)<br />
Utility in <strong>Siesta</strong> for ballistic electron transport<br />
Non-equilibrium Green’s functions (Keldysh)<br />
Conduction through dithiol<br />
Pulling Au atoms alters conductance<br />
Transmittance vs energy<br />
R. J. C. Batista, P. Ordejon, H. Chacham & E. Artacho, PRB RC 2006<br />
Transport / energetics / geometry on the same footing<br />
But also LDA+U, Pseudo-SIC, Accelerated dynamics, STM, etc
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