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https://github.com/mfherbst/aachen_introduction_dftk

A short lecture introducing plane-wave DFT methods and DFTK
https://github.com/mfherbst/aachen_introduction_dftk

density-functional-theory electronic-structure julia lecture lecture-notes plane-wave

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A short lecture introducing plane-wave DFT methods and DFTK

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# Introduction to plane-wave DFT and DFTK



These lecture notes provide a brief introduction

into plane-wave density-functional theory (DFT)

and the [density-functional toolkit](https://dftk.org) (DFTK).

Some familiarity with electronic structure theory

is assumed, but no in-depth knowledge is required.



The material has been prepared for the

[*Mathematical Aspects of Computational Chemistry*](http://www.acom.rwth-aachen.de/3teaching/0classes/mathchem)

lecture in summer semester 2022 at RWTH Aachen

and works best with **DFTK 0.5** and **Julia 1.7**.

A great deal of the material has also been discussed

in the 3-hour workshop

[A mathematical look at electronic structure theory](https://michael-herbst.com/teaching/2021-juliacon-workshop-dftk/) at JuliaCon 2021.

You can find the [recording of this workshop on youtube](https://www.youtube.com/watch?v=HvpPMWVm8aw).



## Software and material

Working with these notes requires:

- [Julia 1.7](https://julialang.org/downloads/)

- Python installation with [ASE](https://wiki.fysik.dtu.dk/ase/)

- [Jupyter](https://jupyter.org/) and [IJulia.jl](https://github.com/JuliaLang/IJulia.jl)

- This repository of workshop materials

- All required dependencies (Julia packages) for the workshop



### RWTH Aachen Jupyter lab

If you are a student at RWTH Aachen and want to use the Julia-Jupyter setup

RWTH provides, please see the respective section in the

[1_Installation](1_Installation.ipynb) notebook.



### Getting Julia

For following the course you will need at least **Julia 1.7**.

Julia can be easily obtained in binary form from [Julia downloads](https://julialang.org/downloads/).



### Getting all the rest

To get the remaining files and dependencies

start up `julia` and in the resulting REPL shell,

copy and paste the following:



```julia

import Downloads

script = Downloads.download("https://raw.githubusercontent.com/mfherbst/aachen_introduction_dftk/master/install.jl")

include(script)

```

This [downloads the install.jl script](https://raw.githubusercontent.com/mfherbst/aachen_introduction_dftk/master/install.jl)

and runs it from julia.

Follow the instructions on the screen and start the Jupyter notebook server

with the command that will be printed.



As an alternative you can also also run the following commands manually

(this requires to have `git` and `julia` available from the commandline):

```

git clone https://github.com/mfherbst/aachen_introduction_dftk

cd aachen_introduction_dftk

julia install-manual.jl

```



### Troubleshooting

If you are facing issues, check out

the [great troubleshooting section](https://carstenbauer.github.io/WorkshopWizard.jl/dev/troubleshooting/)

from the WorkshopWizard package by Carsten Bauer (which `install.jl` is using).



### Check everything works

There is a section in the [1_Installation](1_Installation.ipynb) notebook

with a few quick commands to check everything works as expected.



## Working with these notes online (Beta)

Click on the [![Binder](https://mybinder.org/badge_logo.svg)][binder-url]

badge to work with these notes online (without a local Julia installation).

However, for [working on the exercises](https://nbviewer.jupyter.org/github/mfherbst/aachen_introduction_dftk/blob/master/7_Exercises.ipynb)

the computational performance available on binder will probably not be sufficient.



[binder-url]: https://mybinder.org/v2/gh/mfherbst/aachen_introduction_dftk/master