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 …

Since the electronic Schrödinger equation (SE) was first written down, it was clear that it
cannot be solved exactly for real molecular systems due to the electron-electron interaction …

Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …

We apply the long-range correction (LC) scheme for exchange functionals of density
functional theory to time-dependent density functional theory (TDDFT) and examine its …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

In organic solar cells, the charge-transfer (CT) electronic states that form at the interface
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …

With the aim of defining the spatial extent associated to an electronic transition, of particular
relevance in the case of charge-transfer (CT) excitations, a new index, evaluated only from …

Electronic excitation energies are determined using the CAM-B3LYP Coulomb-attenuated
functional [T. Yanai et al Chem. Phys. Lett. 393, 51 (2004)], together with a standard …

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 …

This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …