Python Suite for Monte-Carlo scattering calculations starting from Energy Loss Function (ELF) generated by Linear Response TD-DFT calculations. ALC_SUTOR project is an open-source software that allows computing:
- Generates the Electron Loss Function (ELF) from Nist datasets https://physics.nist.gov/PhysRefData/FFast/html/form.html up to 100keV.
- Allows for merging Nist ELF with the Linear Response TD-DFT ELF
- Fits the Numerical ELF with Lorentzians and uses the Drude approximation to extend the ELF to finite momentum space
- Calculates the Inelastic Mean Free Path and the Cumulative probabilities for the Monte Carlo calculations
The ALC does not fully guarantee the code is free of errors and assumes no legal responsibility for any incorrect outcome or loss of data.
Paolo Emilio Trevisanutto (SCD, STFC)
Gilberto Teobaldi (SCD, STFC)
- Python 3.X.
- Libraries: Scipy, Numpy, Matplotlib, lmfit. See for installation: https://lmfit.github.io/lmfit-py/installation.html