Tutorial

From OctopusWiki

This tutorial should make your start with octopus a little easier. The tutorial will provide you with a couple of examples of different things that you can do with this program. It is by no means complete, there are a lot of other things that octopus can do for you, but hopefully it gives you an idea of how to use the different options. You can find more information in the online Manual.

octopus is a real-space code that works with space grids. The spacing can be different in different directions. All quantities are given in atomic units unless stated otherwise.

1. Getting started (1D Model potentials)
   • Harmonic oscillator
   • Helium atom
2. The ground state
   • Hydrogen atom - getting started with real systems
   • Nitrogen atom - basic input variables
   • Methane molecule - converging a ground-state calculation
   • Benzene molecule - making 3D plots
   • Periodic systems
3. Geometry optimization
4. Time-dependent run
5. Response Calculations
   • 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
   • Sternheimer linear response
6. Quantum Optimal Control Theory
   • Basic QOCT - getting started with QOCT
7. Transport calculations
   • Open boundaries
8. Vibrational modes