Welcome to coolvib’s documentation!

coolvib is a python package that calculates quantities related to electronic friction acting on adsorbate atoms and molecules on metal surfaces. This friction is induced by non-adiabatic coupling between electronic and nuclear motion. Such coupling mediates energy loss of adsorbate vibrations and induces vibrational cooling - therefore the name coolvib.


Current Version

  • Individual base routines for calculation of spectral function and friction tensor
  • Uses input from FHI-Aims and Siesta codes.
  • Convenient workflow for calculation of cartesian friction tensor
  • Useful analysis and visualization tools

Planned for future versions

  • non-momentum conserving spectral function
  • workflow class for calculation of friction along given mode
  • tool that facilitates finite difference calculations
  • parser and routines for CASTEP
  • extension of tutorial
  • test suite for main routines

Indices and tables