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 …

Orbital-free density functional theory (OF-DFT) is an electronic structure method with a low
computational cost that scales linearly with the number of simulated atoms, making it …

We introduce a practical hybrid approach that combines orbital-free density functional theory
(DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations …

Interfaces, the boundary that separates two or more chemical compositions and/or phases of
matter, alters basic chemical and physical properties including the thermodynamics of …

Since the seminal studies of Thomas and Fermi, researchers in the Density-Functional
Theory (DFT) community are searching for accurate electron density functionals. Arguably …

In silico materials design is hampered by the computational complexity of Kohn–Sham DFT,
which scales cubically with the system size. Owing to the development of new‐generation …

Nonlocal kinetic energy functionals with a density-dependent kernel are the most accurate
functionals available for carrying out orbital-free density functional theory simulations …

We study the performance of fourth-order gradient expansions of the kinetic energy density
(KED) in semi-local kinetic energy functionals depending on the density-dependent …

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