12k citations · 33.8k across the 125 of their papers we have counts for
130 papers
DC-DFT for Open Shells: How to Deal with Spin Contamination
Hayoung Yu, Suhwan Song, Seungsoo Nam +2
Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densit…
Exact Conditions for Ensemble Density Functional Theory
Thais R. Scott, John Kozlowski, Steven Crisostomo +2
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scal…
Orbital-free functional with sub-milliHartree errors for slabs
Pavel Okun, Antonio C. Cancio, Kieron Burke
Using principles of asymptotic analysis, we derive the exact leading corrections to the Thomas-Fermi kinetic energy approximation for Kohn-Sham electrons for slabs. This asymptotic…
The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory
Ryan Pederson, Kieron Burke
Exact conditions have long been used to guide the construction of density functional approximations. But hundreds of empirical-based approximations tailored for chemistry are in us…
Seven Useful Questions in Density Functional Theory
Steven Crisostomo, Ryan Pederson, John Kozlowski +6
We explore a variety of unsolved problems in density functional theory, where mathematicians might prove useful. We give the background and context of the different problems, and w…
Extending density functional theory with near chemical accuracy beyond pure water
Suhwan Song, Stefan Vuckovic, Youngsam Kim +3
Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN app…