Errors and uncertainty quantification in density-functional theory

On 8th June I was invited to the seminar of the Uncertainty Quantification (UQ) group of Prof. Youssef Marzouk at MIT. Youssef and I planned to have this seminar since my involvement with MIT's CESMIX project last February (see also this blog article), but it took use quite some time to get it arranged. Finally I managed to present my point of view on UQ in density-functional theory (DFT), sneakily re-using most of the slides I had already prepared for my recent UQ-in-DFT talk at RWTH Aachen's UQ group the week earlier.

Similar to the Aachen talk I've put strong emphasis on engaging audience participation and discussion. I first introduced the UQ group to electronic structure theory and DFT, allowing for enough time to discuss the key ideas of the physics. Then I pointed out current research in error estimation and UQ in DFT and provided a number of opportunities for interesting future UQ-related research. The discussion was very lively and I hardly made it beyond a slide without a question, which was just great. Since a lot could be gained from stronger uncertainty quantification tools in DFT in my opinion, I hoped this talk made DFT more accessible to the UQ group and made some people curious to look into the details. On my end I would definitely enjoy to learn more about UQ in the future and look forward to my future UQ-related involvements in the CESMIX project. As usual my slides are attached below.

Errors and uncertainty quantification in electronic-structure theory (Slides)