Jan-Niklas (Nik) Boyn
@jnboyn.bsky.social
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Computational and Theoretical Chemist. Assistant Professor @ UMN.
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/...
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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
5 months ago
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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!
add a skeleton here at some point
10 months ago
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