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Welcome to Inelastica’s documentation!

Inelastica is both the name of this whole Python package as well as that of an included script to compute inelastic transport characteristics. Inelastica is based on the SIESTA/TranSIESTA DFT codes.

The latest release can obtained here and the development version through:

git clone https://github.com/tfrederiksen/inelastica.git

History

The project was initiated around 2003-2005 by Thomas Frederiksen and Magnus Paulsson while they worked in the group of Mads Brandbyge at the Technical University of Denmark. Inelastica was originally hosted at SourceForge but moved to GitHub in February 2018.

Features

Inelastica contains a number of scripts such as:

  • geom2geom: Geometry conversion between different file formats

  • Bandstructures: Computation of electron and phonon band structures

  • pyTBT: A Python version of tbtrans for elastic electron transport

  • EigenChannels: Eigenchannel analysis and generation of real-space scattering state wave functions

  • Phonons: Vibration modes/frequencies and electron-vibration couplings

  • Inelastica: Inelastic transport characteristics (IETS spectroscopy, inelastic shot noise, local heating, etc.)

  • STM: Calculation of STM images using the Bardeen approximation

Contributions, issues and bugs

Contributions are highly appreciated.

If you find any bugs please form a bug report/issue.

If you have a fix please consider adding a pull request.

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