On 1st June I was invited to the MATH4UQ seminar series of the Mathematics of Uncertainty Quantification chair of Prof. Raul Tempone at RWTH Aachen University.

Over the past months I got more and more interested in
mathematical methods for uncertainty quantification (UQ)
as an opportunity to estimate and understand errors
in density-functional theory (DFT) calculations.
In particular I imagine UQ methods to be useful to estimate
the model error of a DFT model itself.
At this level statistical approaches are likely the only feasible option
for a practical error estimation,
since the mathematical complexity of modern DFT models
beyond the local density approximations
very likely make *a posteriori* error analysis strategies extremely infeasible.

In my talk I explain the basics of DFT and provide a rough overview of present UQ developments in this method. Since I know very little about UQ and my audience knew very little about DFT, I intended the talk to be more of a Q&A session, where the slides are around to stimulate discussion. This turned out to work very well and I am very grateful to the many interesting questions from the audience and the enjoyful discussion. As usual my slides are attached below. Additionally a recording of my talk can be found on youtube.

Link | Licence |
---|---|

Errors in electronic-structure theory: Status and directions for future research (Slides) | |

Youtube recording of the talk |