The 2018 edition of the CP2K UK user meeting was held two Fridays ago at the University of Lincoln, UK. I will be recaping my experiences of the event in this post.

Last year, I attended the CP2K UK user meeting in Edinburgh and gave a short 3 minute lightning talk to promote our work on the development of a module for performing constrained density functional theory (CDFT) calculations with the CP2K quantum chemistry code. This turned out to be an excellent decision because the contacts I made at the event were vital in helping me merge my own branch of the code into the main development branch.

This year I was fortunate to be invited back to give a more comprehensive tutorial on how to perform CDFT calculations and to show what type of applications this method is suited for. The event was an all around success despite some issues with train connections, which were caused by a strike and (alledged) arson of a nearby railway station. It was truly great to meet other users and developers of CP2K and to discuss science! We had a number of great talks at the event. You can find all of the presentations from here. I have also included my presentation in full below.

In my previous post, I promised to prepare a tutorial on how to use the CDFT module in CP2K to complement my presentation. I am happy to announce that the tutorial has been completed and you can find it here. This tutorial should serve as good reference on not only how to perform CDFT calculations with CP2K, but also as a brief description of the theory behind CDFT and as a summary of the algorithmic framework. I plan on extending the tutorial in due time with some additional example calculations, which will cover more advanced aspects of the CDFT module.