2 papers
physics.comp-ph2025
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
Daniel Gibney, Jan-Niklas Boyn
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…
physics.chem-ph2024
Enhancing Density Functional Theory for Static Correlation in Large Molecules
Daniel Gibney, Jan-Niklas Boyn, David A. Mazziotti
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, mu…