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 …

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 …

In the thirty-two years since the birth of the foundational theorems, time-dependent density
functional theory has had a tremendous impact on calculations of electronic spectra and …

Common approximate exchange-correlation functionals suffer from self-interaction error,
and as a result, their corresponding potentials have incorrect asymptotic behavior. The exact …

Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been
carried out in order to obtain a statistically meaningful analysis of the merits of a large …

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 …

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 …

We show how charge transfer excitations at molecular complexes can be calculated
quantitatively using time-dependent density functional theory. Predictive power is obtained …

We explore the photophysics of P (NDI2OD-T2), a high-mobility and air-stable n-type
donor/acceptor polymer. Detailed steady-state UV–vis and photoluminescence (PL) …

We introduce a hybrid density functional that asymptotically incorporates full Hartree–Fock
exchange, based on the long-range-corrected exchange-hole model of Henderson et al.[J …