{"id":21402872,"url":"https://github.com/mfherbst/aachen_introduction_dftk","last_synced_at":"2025-07-13T22:32:00.141Z","repository":{"id":36989560,"uuid":"276033669","full_name":"mfherbst/aachen_introduction_dftk","owner":"mfherbst","description":"A short lecture introducing plane-wave DFT methods and DFTK","archived":false,"fork":false,"pushed_at":"2022-06-20T10:39:37.000Z","size":4652,"stargazers_count":9,"open_issues_count":0,"forks_count":3,"subscribers_count":3,"default_branch":"master","last_synced_at":"2023-02-28T10:02:31.596Z","etag":null,"topics":["density-functional-theory","electronic-structure","julia","lecture","lecture-notes","plane-wave"],"latest_commit_sha":null,"homepage":"","language":"Jupyter 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Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Introduction to plane-wave DFT and DFTK\n\nThese lecture notes provide a brief introduction\ninto plane-wave density-functional theory (DFT)\nand the [density-functional toolkit](https://dftk.org) (DFTK).\nSome familiarity with electronic structure theory\nis assumed, but no in-depth knowledge is required.\n\nThe material has been prepared for the\n[*Mathematical Aspects of Computational Chemistry*](http://www.acom.rwth-aachen.de/3teaching/0classes/mathchem)\nlecture in summer semester 2022 at RWTH Aachen\nand works best with **DFTK 0.5** and **Julia 1.7**.\nA great deal of the material has also been discussed\nin the 3-hour workshop\n[A mathematical look at electronic structure theory](https://michael-herbst.com/teaching/2021-juliacon-workshop-dftk/) at JuliaCon 2021.\nYou can find the [recording of this workshop on youtube](https://www.youtube.com/watch?v=HvpPMWVm8aw).\n\n## Software and material\nWorking with these notes requires:\n- [Julia 1.7](https://julialang.org/downloads/)\n- Python installation with [ASE](https://wiki.fysik.dtu.dk/ase/)\n- [Jupyter](https://jupyter.org/) and [IJulia.jl](https://github.com/JuliaLang/IJulia.jl)\n- This repository of workshop materials\n- All required dependencies (Julia packages) for the workshop\n\n### RWTH Aachen Jupyter lab\nIf you are a student at RWTH Aachen and want to use the Julia-Jupyter setup\nRWTH provides, please see the respective section in the\n[1_Installation](1_Installation.ipynb) notebook.\n\n### Getting Julia\nFor following the course you will need at least **Julia 1.7**.\nJulia can be easily obtained in binary form from [Julia downloads](https://julialang.org/downloads/).\n\n### Getting all the rest\nTo get the remaining files and dependencies\nstart up `julia` and in the resulting REPL shell,\ncopy and paste the following:\n\n```julia\nimport Downloads\nscript = Downloads.download(\"https://raw.githubusercontent.com/mfherbst/aachen_introduction_dftk/master/install.jl\")\ninclude(script)\n```\nThis [downloads the install.jl script](https://raw.githubusercontent.com/mfherbst/aachen_introduction_dftk/master/install.jl)\nand runs it from julia.\nFollow the instructions on the screen and start the Jupyter notebook server\nwith the command that will be printed.\n\nAs an alternative you can also also run the following commands manually\n(this requires to have `git` and `julia` available from the commandline):\n```\ngit clone https://github.com/mfherbst/aachen_introduction_dftk\ncd aachen_introduction_dftk\njulia install-manual.jl\n```\n\n### Troubleshooting\nIf you are facing issues, check out\nthe [great troubleshooting section](https://carstenbauer.github.io/WorkshopWizard.jl/dev/troubleshooting/)\nfrom the WorkshopWizard package by Carsten Bauer (which `install.jl` is using).\n\n### Check everything works\nThere is a section in the [1_Installation](1_Installation.ipynb) notebook\nwith a few quick commands to check everything works as expected.\n\n## Working with these notes online (Beta)\nClick on the [![Binder](https://mybinder.org/badge_logo.svg)][binder-url]\nbadge to work with these notes online (without a local Julia installation).\nHowever, for [working on the exercises](https://nbviewer.jupyter.org/github/mfherbst/aachen_introduction_dftk/blob/master/7_Exercises.ipynb)\nthe computational performance available on binder will probably not be sufficient.\n\n[binder-url]: https://mybinder.org/v2/gh/mfherbst/aachen_introduction_dftk/master\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmfherbst%2Faachen_introduction_dftk","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmfherbst%2Faachen_introduction_dftk","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmfherbst%2Faachen_introduction_dftk/lists"}