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 …

We combine a regularized variant of the strongly constrained and appropriately normed
semilocal density functional [J. Sun, A. Ruzsinszky, and JP Perdew, Phys. Rev. Lett. 115 …

A first-principles density-functional description of the electronic structures of the high-T c
cuprates has remained a long-standing problem since their discovery in 1986, with …

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 …

Realistic description of competing phases in complex quantum materials has proven
extremely challenging. For example, much of the existing density-functional-theory-based …

We present the self-consistent implementation of current-dependent (hybrid) meta-
generalized gradient approximation (mGGA) density functionals using London atomic …

We present a novel implementation of Kohn–Sham density-functional theory utilizing
London atomic orbitals as basis functions. External magnetic fields are treated non …

SCAN+ rVV 10 has been demonstrated to be a versatile van der Waals (vdW) density
functional that delivers good predictions of both energetic and structural properties for many …

The strongly constrained and appropriately normed (SCAN) meta-GGA exchange–
correlation functional [Sun et al., Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a …

The accuracy and efficiency of a density functional is dependent on the basic ingredients it
uses and how the ingredients are built into the functional as a whole. An iso-orbital indicator …