Seminar "Julia for materials modelling" (Michael Herbst)

Practical details:

• In-person participation: room MED 2 1124 (Coviz2), EPFL
• Remote participation: Zoom link

Julia for Materials Modeling

Prof. Michael F. Herbst
Laboratory of Mathematics for Materials Modelling, EPFL

The Julia programming language has emerged in the past years as an alternative to the traditional python / Fortran / C++ mix in scientific computing. 

Being both compiled and high-level it attracts a remarkably broad user base covering computer scientists, mathematicians and application scientists in physics, biology, medicine and many more. With respect to the multidisciplinary field of atomistic materials modelling I will provide a short overview of the current state of Julia codes and provide perspectives for using Julia in this field.

Outline of what we will discuss:

• What makes Julia special: How can it be high-level and fast?
• Overview of existing tools for density-functional theory (DFT) and molecular dynamics (MD), such as DFTK, Molly, Wannier and related ecosystem packages
• Some hands-on showcases