The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …

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

This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …

Time-dependent density-functional theory (TDDFT) has become a well-established part of
the modern theoretical chemist's toolbox for treating electronic excited states. Yet, though …

We present the case for the nonempirical construction of density functional approximations
for the exchange-correlation energy by the traditional method of “constraint satisfaction” …

In the past decade, the random phase approximation (RPA) has emerged as a promising
post-Kohn–Sham method to treat electron correlation in molecules, surfaces, and solids. In …

Random-phase approximation (RPA) methods are rapidly emerging as cost-effective
validation tools for semilocal density functional computations. We present the theoretical …

Density functional theory (DFT) is nowadays one of the most popular methods for ground
state electronic structure calculations in quantum chemistry and solid state physics …

Time-dependent density-functional theory (TDDFT) extends the basic ideas of ground-state
density-functional theory (DFT) to the treatment of excitations and of more general time …

The review focusses on the fundamental importance of non-covalent interactions in nature
by illustrating specific examples from chemistry, physics and the biosciences. Laser …