Courtney Roberts (@cortnieroberts.bsky.social)

Benchmarking and Contrasting Exchange–Correlation Functional Differences in Response to Static Correlation in Unrestricted Kohn–Sham and a Hybrid 1-Electron Reduced Density Matrix Functional Theory A hybrid Kohn–Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated systems at mean-fiel... https://pubs.acs.org/doi/10.1021/acs.jctc.5c00244