activity
20202025
most citedDensity Functional Theory Transformed into a One-electron Reduced Density Matrix Functional Theory for the Capture of Static Correlation

32 citations · 76 across the 5 of their papers we have counts for

collaborators
Showing 2024Show all

1 paper · 1 filter

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…