32 citations · 76 across the 5 of their papers we have counts for
5 papers
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…
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…
Comparison of Density-Matrix Corrections to Density Functional Theory
Daniel Gibney, Jan-Niklas Boyn, David A. Mazziotti
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To ad…
Density Functional Theory Transformed into a One-electron Reduced Density Matrix Functional Theory for the Capture of Static Correlation
Daniel Gibney, Jan-Niklas Boyn, David A. Mazziotti
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated syst…
Towards a Resolution of the Static Correlation Problem in Density Functional Theory from Semidefinite Programming
Danny Gibney, Jan-Niklas Boyn, David A. Mazziotti
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in th…