128 citations · 180 across the 10 of their papers we have counts for
11 papers
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…
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…
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…
Quantifying Density Errors in DFT
Eunji Sim, Suhwan Song, Kieron Burke
We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However the energy functional itself provides a…
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…