A mathematical look at electronic structure theory | Workshop | JuliaCon 2021

Questions? Please register for JuliaCon: and you will receive the link for Q/A via email. See you there! I’ll briefly introduce the setting of density-functional theory (DFT), in particular show the equation system and its mathematical structure. With that we are in good shape to tackle the main part of the workshop, which will be devoted to discussing the numerical techniques used for solving it. Our main tool in this workshop will be the [density-functional toolkit (DFTK)](), a state-of-the-art DFT code written in Julia (of course ;)). This code will allow us to consider a number of reduced problems, where things are more tractable if you wish to interactively explore, visualise and understand. In particular we will use DFTK to inspect what’s going on while the DFT problem is being solved. With that knowledge at hand we’ll try to code up some simple DFT solvers on our own. Due to the scaffolding DFTK provides this is a fa