Tutorial:Benasque

This is the tutorial of Octopus for the Benasque TDDFT school 2008.

If you need help you can check the manual. You can also check the documentation for each variable, the easiest way to do it is to run oct-help show <variable_name> from the command line. You can also search among variable names by running oct-help search <string>.

• Day 1: The ground state
  • Hydrogen atom - getting started
  • Nitrogen atom - basic input variables
  • Methane molecule - converging a ground-state calculation
  • Benzene molecule - making 3D plots
• Day 2: Excited States
  • Time-dependent run
  • Optical spectra from time-propagation - how to obtain the absorption spectrum through the explicit solution of the time-dependent Kohn-Sham equations
  • Optical spectra from Casida's equation - how to solve Casida's equation to get an optical spectrum
• Optional
  • Basic QOCT - getting started with quantum optimal control theory.