Michael F. Herbst

By training a chemist, who got more and more twisted towards the "dark side" of numerical analysis. Now working as a PostDoc at the Applied and Computational Mathematics lab of RWTH Aachen University, Germany. Lead developer of DFTK, a Julia code for mathematical research in on density-functional theory (a quantum chemistry method).


A mathematical look at electronic structure theory
Michael F. Herbst

Electronic structure theory is a fascinating interdisciplinary field. Physics, chemistry, materials science, mathematics, high-performance computing ... they're all in it. Rooted at the quantum-mechanical description of electrons it is the backbone for quite a few simulation methods in the chemical and physical sciences. Here we'll focus on the numerical tools required to solve standard problems in the field like density-functional theory, which --- as we will see --- is challenging in itself.

Building a Chemistry and Materials Science Ecosystem in Julia
Michael F. Herbst, Rachel Kurchin

Julia has a growing presence in the computational chemistry and materials science communities, already exhibiting best-in-class performance in several domains. However, a common set of tools, datatypes, and norms are largely lacking at present. In this session, we will have discussions to build consensus around a vision for such tools, with an emphasis on reusable structures/workflows, such as I/O for common file types, bindings for widely-used codes from other languages, and mathematical tools.

BoF/Mini Track