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 …

The theorems of density functional theory (DFT) establish bijective maps between the local
external potential of a many-body system and its electron density, wavefunction and …

Abstract The unrestricted Hartree‐Fock method is extended to correlation calculation within
the density‐matrix functional theory. The method is derived from an entropic cumulant …

To advance the foundation of one-particle reduced density matrix functional theory
(1RDMFT), we refine and relate some of its fundamental features and underlying concepts …

Reduced density matrix functional theory (RDMFT), a promising direction in the problem of
describing strongly correlated systems, is currently limited by its explicit dependence on …

The cumulant expansion gives rise to an useful decomposition of the two‐matrix in which the
pair correlated matrix (cumulant) is disconnected from the antisymmetric product of the one …

We propose a multiconfigurational hybrid density-functional theory which rigorously
combines a multiconfiguration self-consistent-field calculation with a density-functional …

In this chapter, we provide a review of the ground-state Kohn–Sham density-functional
theory of electronic systems and some of its extensions, we present exact expressions and …

We introduce an approximation to the short-range correlation energy functional with
multideterminantal reference involved in a variant of range-separated density-functional …

A natural orbital functional for electronic systems with any value of the spin is proposed. This
energy functional is based on an alternative reconstruction for the two-particle reduced …