PX918

Julie Staunton, cohort 6

Time: 13.00-14.00 Seminar location: A2.05B There will be an informal sandwich lunch outside D2.02 at 12.30. To join this meeting online click here. Title: Robust error-controlled materials simulations Abstract: Systematic first-principle simulations are nowadays a key component when developing novel materials. Usually the resulting simulation data is not directly used to drive the search, but instead employed to train a considerable cheaper statistical surrogate. In this setting of potentially millions of simulations as well as these multiple layers of approximations (physical, numerical, statistical) obtaining robust computational workflows and tracking simulation errors remains challenging. In this talk I will report on progress along two axes of research to tackle these challenges. The first concerns the development of robust numerical algorithms for density-functional theory (DFT) --- the most widely employed family of first-principle models in the field. The focus of the development here is to obtain black-box methods that are able to automatically adapt to the physics of the simulated system. Secondly, I will discuss first results on employing multi-task statistical surrogate models, a surrogatisation technique, which enables the use of data of heterogeneous quality when training a single surrogate. By combining materials simulation approaches of different cost/accuracy balances this not only unlocks computational savings to generate training data, but also allows to opportunistically exploit heterogeneous databases of already existing simulation data. In both efforts software has played a key role to provide an accessible platform fostering such interdisciplinary developments. In our work we develop and extend the density-functional toolkit (DFTK), a Julia-based DFT code, suitable to mathematical research (only 7500 lines of code), but at the same time integrated into standard tools for materials discovery. Bio: To follow

PX913 Workshop

RSEs and cohort 6