Jan-Niklas (Nik) Boyn

Check out our latest collaboration now out in Nature. It's been an absolute pleasure to be able to contribute this and work with Courtney and her talented students.

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...

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/...

Excited to have been able to contribute to this! Check out this new preprint on Aryne synthesis spearheaded by the Robert’s group for which we did some computational modeling!