Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

Orbital-free density functional theory (OFDFT) is both grounded in quantum physics and
suitable for direct simulation of thousands of atoms. This article describes the application of …

Stacking faults are defined as regions present in the crystal where the normal sequence of
stacking is disturbed. This takes place around a localized area. These defects come under …

We present an efficient computational approach to perform real-space electronic structure
calculations using an adaptive higher-order finite-element discretization of Kohn–Sham …

Transferable local pseudopotentials (LPPs) are essential for fast quantum simulations of
materials. However, various types of LPPs suffer from low transferability, especially since …

We assess several generalized gradient approximations (GGAs) and Laplacian-level meta-
GGAs (LL-MGGA) kinetic energy (KE) functionals for orbital-free density functional theory …

Orbital-free density functional theory (OF-DFT) promises to describe the electronic structure
of very large quantum systems, being its computational cost linear with the system size …

In the quest for accurate approximations of the noninteracting kinetic energy functional as a
functional of the electronic density, two different paths are usually employed: semilocal …