Automatic Differentiation for Quantum Electron Structure
Markus Towara, Niklas Schmitz, Gaspard Kemlin
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.