Inelastica

NOTE: The Inelastica project moved to https://github.com/tfrederiksen/inelastica/ in February 2018.

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.

Features

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

Project Activity

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License

GNU General Public License version 2.0 (GPLv2)

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ivanhutchins Posted 2013-06-04

Inelastica is the best! Thanks.

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Additional Project Details

Operating Systems

Linux

Intended Audience

Science/Research

User Interface

Command-line

Programming Language

Python

Related Categories

Python Physics Software

Registered

2009-09-22

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