128 citations · 180 across the 10 of their papers we have counts for
9 papers · 1 filter
Scalable Reactive Atomistic Dynamics with GAIA
Suhwan Song, Heejae Kim, Jaehee Jang +3
Groundbreaking advances in materials and chemical research have been driven by the development of atomistic simulations. However, the broader applicability of atomistic simulations…
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…
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…
Improving results by improving densities: Density-corrected density functional theory
Eunji Sim, Suhwan Song, Stefan Vuckovic +1
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based metho…
Density-corrected DFT explained: Questions and answers
Suhwan Song, Stefan Vuckovic, Eunji Sim +1
HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT…
Density sensitivity of empirical functionals
Suhwan Song, Stefan Vuckovic, Eunji Sim +1
Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but den…
Measuring density-driven errors using Kohn-Sham inversion
Seungsoo Nam, Suhwan Song, Eunji Sim +1
Kohn-Sham inversion, that is, the finding of the exact Kohn-Sham potential for a given density, is difficult in localized basis sets. We study the precision and reliability of seve…
Density functional analysis: The theory of density-corrected DFT
Stefan Vuckovic, Suhwan Song, John Kozlowski +2
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper prov…
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…