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:
- Computation of k-averaged electron transmission functions and shot noise,
- Eigenchannel scattering states,
- Projected density of states (PDOS) in the transport setup (semi-infinite electrodes),
- Phonon frequencies, normal modes and e-ph couplings,
- Inelastic effects in current-voltage characteristics (IETS),
- Signatures of local heating.
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):
- in the wideband limit (WBL): M. Paulsson, T. Frederiksen, and M. Brandbyge, Modeling Inelastic Phonon Scattering in Atomic- and Molecular-wire Junctions, Phys. Rev. B 72, 201101(R) (2005); 75, 129901(E) (2007) arXiv.org
- beyond the WBA: J.-T. Lü, R. B. Christensen, G. Foti, T. Frederiksen, T. Gunst, and M. Brandbyge, Efficient calculation of inelastic vibration signals in electron transport: Beyond the wide-band approximation, Phys. Rev. B 89, 081405(R) (2014) arXiv:1312.7625.
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) arXiv.org
Eigenchannel scattering states:
- M. Paulsson and Mads Brandbyge, Transmission eigenchannels from nonequilibrium Green's functions, Phys. Rev. B 76, 115117 (2007) arXiv.org
Propensity rules for vibrational scattering: