Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

The theoretical description of the initial steps in photosynthesis has gained increasing
importance over the past few years. This is caused by more and more structural data …

This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …

A number of consequences of the presence of the exchange–correlation hole potential in
the Kohn–Sham potential are elucidated. One consequence is that the HOMO–LUMO orbital …

Time-dependent density functional theory (TDDFT) is presently enjoying enormous
popularity in quantum chemistry, as a useful tool for extracting electronic excited state …

In recent years, several benchmark studies on the performance of large sets of functionals in
time-dependent density functional theory (TDDFT) calculations of excitation energies have …

A method is proposed for calculations of dispersion energy at finite intermonomer
separations. It uses a generalized Casimir-Polder formula evaluated with dynamic density …

The interest in density-functional theory DFT has increased steadily since Hohenberg and
Kohn1 provided its theoretical justification and Kohn and Sham2 its practical formulation for …

The long-range correction (LC) scheme for the exchange functional of density-functional
theory (DFT) was combined with the coupled-perturbed Kohn–Sham (CPKS) method to …

A subsystem formulation of time-dependent density functional theory (TDDFT) within the
frozen-density embedding (FDE) framework and its practical implementation are presented …