I am 3rd year PhD student at CERMICS, ENPC and Inria Paris, team MATHERIALS. I work on numerical analysis of PDEs for quantum chemistry, and in particular electronic structure calculations. Part of my work uses the Density Functional ToolKit (DFTK.jl), a Julia package developed by Michael F. Herbst and Antoine Levitt.
DFTK.jl is a framework for the quantum-chemical simulation of materials using Density Functional Theory. Many relevant physical properties of materials, such as interatomic forces, stresses or polarizability, depend on the derivatives of quantities of interest with respect to input data. To perform such computations efficiently Automatic Differentiation has been implemented in DFTK using both forward and backward modes of AD.