Inelastica

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 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.

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

Dependencies

Before installation of Inelastica the following packages are required

• numpy >= 1.8
• scipy
• netCDF4

Installation

Manual installation of Inelastica is performed with the command

python setup.py install --prefix=<prefix>
# or
python setup.py install --home=<my-python-home>

One may also wish to set the following environment variables

export PYTHONPATH=<my-python-home>/lib/python/
export PATH=$PATH:<my-python-home>/bin/

For the required compilation of Inelastica's Fortran modules (f2py) one may also need

sudo apt install libblas-dev liblapack-dev python-dev gfortran

Citations

If used to produce scientific contributions please include relevant citations to

@Article{general-methods,
  Title = {Inelastic transport theory from first principles: Methodology and application to nanoscale devices},
  Author = {Frederiksen, T. and Paulsson, M. and Brandbyge, M. and Jauho, A.-P.},
  Journal = {Phys. Rev. B},
  Year = {2007},
  Number = {20},
  Pages = {205413},
  Volume= {75},
  Doi = {10.1103/PhysRevB.75.205413},
}

@Article{eigenchannels,
  Title = {Transmission eigenchannels from nonequilibrium Green's functions},
  Author = {Paulsson, M. and Brandbyge, M.},
  Journal = {Phys. Rev. B},
  Year = {2007},
  Number = {11},
  Pages = {115117},
  Volume = {76},
  Doi = {10.1103/PhysRevB.76.115117},
}

@Article{stm,
  Title = {Scanning tunneling microscopy current from localized basis orbital density functional theory},
  Author = {Gustafsson, A. and Paulsson, M.},
  Journal = {Phys. Rev. B},
  Year = {2016},
  Pages = {115434},
  Volume = {93},
  Doi = {10.1103/PhysRevB.93.115434},
}

@Article{noise,
  Title = {Inelastic shot noise characteristics of nanoscale junctions from first principles},
  Author = {Avriller, R. and Frederiksen, T.},
  Journal = {Phys. Rev. B},
  Year = {2012},
  Pages = {155411},
  Volume = {86},
  Doi = {10.1103/PhysRevB.86.155411},
}

Documentation

Some documentation may be found here.

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.

License

The Inelastica license is LGPL, please see the LICENSE file.