In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

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 …

We conducted a large-scale density-functional theory study on the influence of the exchange-
correlation functional in the calculation of electronic band gaps of solids. First, we use the …

In this review article, we intend to highlight the basic electronic structure principles and
various reactivity descriptors as defined within the premise of conceptual density functional …

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

The fundamental energy gap of a periodic solid distinguishes insulators from metals and
characterizes low-energy single-electron excitations. However, the gap in the band structure …

Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …

We present a multi-fidelity co-kriging statistical learning framework that combines variable-
fidelity quantum mechanical calculations of bandgaps to generate a machine-learned model …

Excitation gaps are of considerable significance in electronic structure theory. Two different
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …

Band structure calculations based on density functional theory (DFT) with local or gradient-
corrected exchange-correlation potentials are known to severely underestimate the band …