This page (will) contain a number of “living notes” that I maintain either as supplementary documentation to the software I develop or to provide clear derivations of quantities I found non-trival when I first encoundered them. All notes are also maintained in public GitHub repositories, so if you find mistakes / want to add something, make an Issue or PR!

Spinor DFT

These notes provide the definitions and derivations of XC-related quantities for spinor (2-component) DFT calculations, and their systematic reduction to UKS/RKS. These terms are the expected inputs and outputs of the GauXC library. Not complete in their current form, but are a continuing work in progress. If there’s a term that’s not added that you would like to see, please open an Issue!