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.

Features

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

Contents

• Introduction
  • What is the purpose of coolvib?
  • What is vibrational cooling and when is it important?
  • How does coolvib treat non-adiabatic friction and vibrational cooling?
  • References
• Theory and Methods
  • Non-adiabatic friction of adsorbate motion on metal surfaces
  • Non-adiabatic relaxation rates from first order time-dependent perturbation theory
  • The Friction Tensor
  • Vibrational relaxation rates of adsorbates
  • Numerical considerations and working equations
  • References
• Tutorial
  • Example 1: Calculating the friction tensor from FHI-aims
  • Example 2: Calculating lifetimes along a given normal mode
  • Example 3: Setting up finite difference calculations for Example 1 and Example 2
• Coolvib: Modules and Classes
  • Convenience functions - coolvib.convenience
  • Main Routines - coolvib.routines
  • Routines for parsing from quantum chemistry packages - coolvib.parser
  • Tools and Scrips - coolvib.tools
  • Constants - coolvib.constants

Indices and tables

• Index
• Module Index
• Search Page