# Difference between revisions of "Tutorials"

Jump to navigation
Jump to search

(→Theory) |
|||

Line 69: | Line 69: | ||

==== Theory ==== | ==== Theory ==== | ||

+ | * [[:Category:Independent Particles|Independent Particles]] | ||

* [[:Category:DFT|DFT]] | * [[:Category:DFT|DFT]] | ||

+ | * [[:Category:OEP|OEP]] | ||

+ | * [[:Category:DFT+U|DFT+U]] | ||

* [[:Category:Hartree-Fock|Hartree-Fock]] | * [[:Category:Hartree-Fock|Hartree-Fock]] | ||

− | * [[:Category: | + | * [[:Category:RDMFT|RDMFT]] |

− | |||

==== System type ==== | ==== System type ==== |

## Revision as of 16:53, 18 July 2018

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.

Note on MediaWiki error message you may get on some of these pages

## Contents

### The ground state

- Hydrogen atom - getting started
- Nitrogen atom - basic input variables
- Methane molecule - converging a ground-state calculation
- Centering geometry - using the utility
`oct-center-geom`

- 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

### Others

- Large systems: the Fullerene molecule
- Periodic systems
- Band structure of monolayer hBN
- DFT+U
- Geometry optimization
- Basic QOCT - getting started with QOCT
- Running Octopus on Graphical Processing Units (GPUs) (incomplete)
- Sternheimer linear response
- Vibrational modes
- Optical Spectra from TD:Symmetries
- Triplet Excitations
- Recipe
- Parallelization and performance
- BerkeleyGW
- Visualization with VisIt
- Atomic Simulation Environment (ASE)
- Benasque TDDFT 2010 quantum-dots tutorial on real-space methods and code development

### Obsolete

### Categories

Here you can browse the tutorial by categories.

#### Difficulty level

#### Calculation mode

- Ground State
- Time-dependent
- Unoccupied
- Casida
- Electromagnetic Response
- Vibrational Modes
- Optimal Control
- Geometry Optimization
- van der Waals Coefficients
- k.p Perturbation Theory
- Kohn-Sham Inversion
- Recipe