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 …

Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

Kohn-Sham density functional theory (DFT) is a standard tool in most branches of chemistry,
but accuracies for many molecules are limited to 2-3 kcal⋅ mol− 1 with presently-available …

With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs)
for electronic, optoelectronic, and energy storage applications, we present a dataset of …

Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

HF-DFT, the practice of evaluating approximate density functionals on Hartree–Fock
densities, has long been used in testing density functional approximations. Density …

The proper description of step structures in the exchange correlation potential, of charge
localization, and a reasonable prediction of band gaps have been long-standing, serious …

Density-corrected density functional theory (DC-DFT) is enjoying substantial success in
improving semilocal DFT calculations in a wide variety of chemical problems. This paper …

The state of the art in the development, implementation, validation, and application of local
hybrid functionals with position‐dependent exact‐exchange admixture is reviewed …

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 …