Pre- and post-processing tools for SIESTA (DFT, quantum chemistry) and TranSIESTA (quantum transport): (1) Calculate phonon frequencies, e-ph couplings, and inelastic contributions to the conductance (IETS). (2) Access Hamiltonian etc from Python.
Some code documentation and installation instructions are available at this mediawiki page: http://dipc.ehu.es/frederiksen/inelastica/index.php.
- Computing electron transmission 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
Inelastica is the best! Thanks.