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, and 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. After doing the tutorial, you can look at the testsuite directory of Octopus which contains sample input files for various kinds of runs.

Contents 1 The ground state 2 Optical-response calculations 3 Model systems 4 Others

The ground state

• Hydrogen atom - getting started
• Nitrogen atom - basic input variables
• Methane molecule - converging a ground-state calculation
• Benzene molecule - making 3D plots

Optical-response calculations

• 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

Model systems

• Harmonic oscillator
• Helium atom

Others

• Large systems: the Fullerene molecule
• Periodic systems
• Geometry optimization
• Basic QOCT - getting started with QOCT
• Open boundaries
• Running Octopus on Graphical Processing Units (GPUs) (incomplete)
• Sternheimer linear response (incomplete)
• Vibrational modes (incomplete)