I will be giving an introductory how-to talk on constrained DFT at the 2018 CP2K UK User meeting at the University of Lincoln, UK, on Friday January 12 2018.

As I have mentioned in my previous posts, I have been implementing constrained density functional theory (CDFT) features into the CP2K quantum chemistry code over the past 18 months. Up till now, I unfortunately haven’t had the time to write a proper tutorial to describe how to use these features. New users wanting to test out the CDFT capabilities have had to rely on the examples in the CP2K regtest directories, which do cover all implemented features, but are very artificial and don’t produce truly converged results because they are meant to run fast. But now everything is about to change!

I am attending the 2018 CP2K UK User meeting in Lincoln in three weeks, where I will be giving a introductory how-to talk on CDFT. As part of preparing my presentation to the event, I will also be writing a proper CDFT tutorial with realistic examples partly taken from the implementation paper. The tutorial will be added to the CP2K howto pages. I will post a link to the presentation slides once I return from Lincoln in a separate post.

If you are a UK based student and you would like to learn more about CP2K, the registration to the 2018 CP2K User meeting is still open. The event is free to everyone and UK academics can get their travel costs fully reimbursed. Happy holidays to everyone and hope to see you in Lincoln in January!