2020-07-29 –, Purple Track
Density-functional theory (DFT) is a widespread method for simulating the quantum-chemical behaviour of electrons in matter. This talk presents our package DFTK, which aims to provide a joint platform accessible to different scientific communities.
The quantum-chemical simulation of electronic structures is an established approach in materials reseach. The desire to tackle even bigger systems and more involved materials, however, keeps posing challenges with respect to physical models, reliablity and performance of methods such as DFT. With DFTK (https://dftk.org) we provide a Julia package for DFT, which aims to be fast enough for practical calculations, but also flexible to support toy problems for mathematical development in the field.
