iiinova — where your digital self keeps evolving

Jan-Niklas (Nik) Boyn @jnboyn.bsky.social · 13/05/2025

Check out the first paper from the Boyn group, now out in JCTC! We investigate the response of various XC functionals to strong correlation in a hybrid DFT-1RDMFT framework and benchmark their performance, contrasting it with traditional unrestricted KS-DFT. #compchem pubs.acs.org/doi/10.1021/...

pubs.acs.org

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...

061