Michael F. Herbst
Michael is currently a tenure-track assistant professor for mathematics and materials science at EPFL, Lausanne. There he leads the MatMat research group, which aims to understand simulation error and improve robustness of materials modelling schemes. As part of this effort his group co-develops the density-functional toolkit.
Sessions
Current solutions to key 21st-century challenges are fundamentally limited by the functional properties of known materials. Designing new materials increasingly relies on computational modeling leading to research questions across multiple scales and scientific fields. While we believe Julia is well-poised to aid with tackling these challenges, Julia tools cannot simply duplicate the many well-established software solutions. We discuss challenges for Julia and outline opportunities going forward
This is an update on the density-functional toolkit (DFTK), a density-functional theory code modelling the electronic properties of materials. Since our 2021 talk substantial progress has been made to enhance the code's features and integrations both within the Julia ecosystem as well as key domain-specific packages such as the AiiDA workflow engine. Examples illustrate the code's use as a platform supporting researches from multiple disciplines.