A Mathematical Look at Electronic Structure Theory - JuliaCon 2021 Workshop

Dive into a comprehensive workshop on electronic structure theory and density-functional theory (DFT) from JuliaCon 2021. Explore the mathematical foundations of DFT, including equation systems and numerical techniques for solving them. Utilize the density-functional toolkit (DFTK), a Julia-based DFT code, to examine reduced problems and visualize the DFT problem-solving process. Develop simple DFT solvers using DFTK scaffolding, potentially applicable to cutting-edge problems. Cover topics such as problem setup, discretization approaches, solution algorithms, numerical analysis of self-consistent field (SCF) problems, and connections between physical properties and SCF convergence. Suitable for those with chemistry or physics backgrounds seeking to understand DFT mathematics, as well as those with PDE and linear algebra knowledge interested in this application domain. Requires proficiency in Julia programming.

Welcome!.
DFT formulation.
Definition of SCF.
Simple mixing.
Anderson mixing.
How to compute forces.
Finite difference method.
Forward diff.
How to compute stresses.