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.
|Errors in electronic-structure theory: Status and directions for future research (Slides)
|Youtube recording of the talk