DFTK.jl - 5 Years of a Multidisciplinary Electronic-Structure Code - JuliaCon 2024

Explore the evolution and impact of DFTK.jl, a multidisciplinary electronic-structure code, in this 28-minute conference talk from JuliaCon 2024. Delve into the world of density-functional theory (DFT) simulations and their crucial role in chemical and physical sciences. Discover how DFTK aims to improve efficiency and robustness of simulation algorithms through a cross-disciplinary approach. Learn about the package's design, its integration with the Julia ecosystem, and its compatibility with high-throughput workflow engines. Gain insights into DFTK's applications in proposing novel numerical schemes and performing verification testing against established packages. Understand how DFTK facilitates both mathematical exploration on simplified models and state-of-the-art application simulations, making it an ideal tool for prototyping new first-principle simulation approaches.

DFTK.jl: 5 years of a multidisciplinary electronic-structure code | F. Herbst | JuliaCon 2024