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Huckel-IV 2.5 Source Code Download
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Abstract
Huckel-IV computes current-voltage (I/V) and conductance spectrum (G/V) characteristics of a molecule sandwiched between two metallic contacts, one of which could be a scanning probe. Equilibrium properties such as Density of States and Transmission Function can also be computed. These calculations are performed using Extended Huckel Theory and Non Equilibrium Green's Function Formalism. A few different methods are available to calculate the I/V characteristics of the molecule. One is a non-self-consistent method where the main parameters are equilibrium Fermi energy and voltage division factor. The other one is a 'simple' self-consistent method for which equilibrium Fermi energy and charging energy of the molecules are the main parameters. These parameters have a major qualitative effect on the conductance spectrum.
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