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Inelastica is a Python package developed for quantum transport simulations based on the electronic structure and Ab initio forces computed with the SIESTA and TranSIESTA codes. The project is hosted by SourceForge at this location

The Inelastica project has currently the following features:

Some code documentation and installation instructions are available at this mediawiki.

Methods and publications

The main methods implemented in Inelastica are described in the following references:

Lowest order expansion (LOE) method (inelastic current to second order in the e-ph couplings):

Computation of vibrational frequencies, normal coordinates, and e-ph couplings:

  • T. Frederiksen, M. Paulsson, M. Brandbyge and A.-P. Jauho, Inelastic transport theory from first principles: methodology and application to nanoscale devices, Phys. Rev. B 75, 205413 (2007)

Eigenchannel scattering states:

Propensity rules for vibrational scattering: