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 …

Accurate modeling of the response of molecular systems to an external electromagnetic field
is challenging on classical computers, especially in the regime of strong electronic …

In their famous paper, Kohn and Sham formulated a formally exact density-functional theory
(DFT) for the ground-state energy and density of a system of N interacting electrons, albeit …

This work presents the implementation and analysis of several damping functions for
Coulomb, induction, and dispersion interactions within the framework of the general effective …

Using a standard exchange-correlation functional, namely, PBE0, the basis set dependence
of time-dependent density functional theory (TD− DFT) calculations has been explored using …

The attraction density functional theory (DFT) has for electronic structure theory is that it is
easier to do computationally than ab initio, correlated wavefunction methods, due to its …

Within the spin-unrestricted density functional theory (DFT) the long-range correction (LC)
scheme combined with the Becke–Lee–Yang–Parr exchange-correlation functional, referred …

In this work we studied a new functional for the correlation energy obtained from the exact-
exchange (EXX) approximation within time-dependent density functional theory. Correlation …

A review over the latest calculated and experimental static dipole polarizabilities of the
neutral atoms is given. Periodic trends are analyzed and discussed. It is concluded that …

The concept of a “consistent,” Kohn-Sham (KS) density functional theory (DFT) is discussed,
where the functional is able to provide good total energies and its self-consistent potential is …