406 citations · 755 across the 5 of their papers we have counts for
5 papers
Benchmarks and reliable DFT results for spin-crossover complexes
Suhwan Song, Min-Cheol Kim, Eunji Sim +3
DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and se…
The Importance of being consistent
Adam Wasserman, Jonathan Nafziger, Kaili Jiang +3
We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generaliz…
Ions in solution: Density Corrected Density Functional Theory (DC-DFT)
Min-Cheol Kim, Eunji Sim, Kieron Burke
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density c…
Understanding and reducing errors in density functional calculations
Min-Cheol Kim, Eunji Sim, Kieron Burke
We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the funct…
Avoiding Unbound Anions in Density Functional Calculations
Min-Cheol Kim, Eunji Sim, Kieron Burke
Converged approximate density functional calculations usually do not bind anions, due to large self-interaction error. But Hartree-Fock calculations have no such prob- lem, produci…