Juliacon 2024

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.


Materials Modeling: Bonding across atoms, code, and people
Michael F. Herbst, Rachel Kurchin

Current solutions to key 21st-century challenges (such as climate change, food insecurity, healthcare, and communications) are fundamentally limited by the functional properties of known materials. Designing new materials increasingly relies on computational modeling with state-of-the-art workflows frequently interweaving first-principles with empirical modeling as well as data-driven approaches. To make advances, we often must establish novel connections across fields such as physics, chemistry

Physics & Quantum Chemistry
REPL (2)
DFTK.jl: 5 years of a multidisciplinary electronic-structure cod
Michael F. Herbst

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.

Physics & Quantum Chemistry
Function (4.1)