Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-
state energy and electronic spin densities of real interacting electrons in a static external …

The recently proposed rSCAN functional [J. Chem. Phys. 2019 150, 161101] is a regularized
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …

Various phenomena occur when two-dimensional materials, such as graphene or transition
metal dichalcogenides, are assembled into bilayers with a twist between the individual …

In this review, we consider state-of-the-art density functional theory (DFT) investigations of
strongly correlated systems performed with the meta-generalized gradient approximation …

With their broad range of properties, ABO3 transition metal perovskite oxides have long
served as a platform for device applications and as a testing bed for different condensed …

Superconducting nickelates appear to be difficult to synthesize. Since the chemical
reduction of ABO 3 [rare earth (A), transition metal (B)] with CaH 2 may result in both ABO 2 …

Metastable polymorphs often result from the interplay between thermodynamics and
kinetics. Despite advances in predictive synthesis for solution-based techniques, there …

Constructed to satisfy 17 known exact constraints for a semilocal density functional, the
strongly constrained and appropriately normed (SCAN) meta-generalized-gradient …

Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed
interest in understanding the nature of high-temperature superconductivity more generally …

We show how an accurate first-principles treatment of the antiferromagnetic ground state of
La 2 CuO 4 can be obtained without invoking any free parameters such as the Hubbard U …