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 …

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating
various properties of solids as, for instance, the total energy, the electron density, or the …

Computational materials discovery efforts utilize hundreds or thousands of density functional
theory calculations to predict material properties. Historically, such efforts have performed …

Using the linear response-based constrained local density approximation (cLDA) approach
we systematically computed the Hubbard U parameters for series of 3 d, 4 d, and 5 d …

Through quasiparticle self-consistent GW, we investigate the electronic structure of the
antiferromagnetic ground state of four transition-metal monoxides: MnO, FeO, CoO, and NiO …

Delocalization error constrains the accuracy of density functional theory in describing
molecular interactions in ion–water systems. Using Na+ and Cl− in water as model systems …

The search for two-dimensional (2D) magnetic materials has attracted a great deal of
attention because of the experimental synthesis of 2D CrI3, which has a measured Curie …

Correlated materials with open-shell d and f ions having degenerate band-edge states show
a rich variety of interesting properties ranging from metal-insulator transition to …

We derive and motivate a Laplacian-level, orbital-free meta-generalized-gradient
approximation (LL-MGGA) for the exchange-correlation energy, targeting accurate ground …

First-principles predictions of lattice dynamics are of vital importance for a broad range of
topics in materials science and condensed matter physics. The large-scale nature of lattice …