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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…
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…
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…
Can the Hartree-Fock kinetic energy exceed the exact kinetic energy?
Steven Crisostomo, Mel Levy, Kieron Burke
The Hartree-Fock (HF) approximation has been an important tool for quantum-chemical calculations since its earliest appearance in the late 1920s, and remains the starting point of…
Leading correction to the local density approximation for exchange in large- atoms
Nathan Argaman, Jeremy Redd, Antonio C. Cancio +1
The large- asymptotic expansion of atomic energies has been useful in determining exact conditions for corrections to the local density approximation in density functional theor…
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…