Coolvib: Vibrational cooling of adsorbates on metal surfaces

Using first order time dependent perturbation theory this code calculates the lifetime of adsorbate vibrations due to electron-hole pair excitations in the underlying substrate.

This code uses first order time dependent perturbation theory to calculate the vibrational cooling and damping due to the itneraction of the vibration with electron-hole pair excitations in the underlying metal substrate. It postprocesses wavefunctions and hamiltonian and overlap matrices of quantum chemistry packages (currently FHI-Aims and SIESTA) to calculate vibrational decay rates, spectral broadening and the non-adiabatic friction tensor.

The code is written in Python and is currently available upon request and hosted on GitHub.

Contributors:

Reinhard Maurer, University of Warwick

Mikhail Askerka, Yale University