most citedDensity Functional Theory Transformed into a One-electron Reduced Density Matrix Functional Theory for the Capture of Static Correlation

32 citations · 32 across the 1 of their papers we have counts for

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2 papers

physics.chem-ph2022★ 32 cited

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…

physics.chem-ph2020

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…