In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

Time-dependent density functional theory has emerged as a method of choice for
calculations of spectra and response properties in physics, chemistry, and biology, with its …

Ensemble density functional theory (DFT) is a novel theoretical approach that is capable of
exact treatment of non‐dynamic electron correlation in the ground and excited states of …

Recent progress in the field of (time-independent) ensemble density-functional theory (DFT)
for excited states are reviewed. Both Gross–Oliveira–Kohn (GOK) and N-centered ensemble …

Quantum-chemical computational methods are benchmarked for their ability to describe
conical intersections in a series of organic molecules and models of biological …

We extend ground-state density-functional theory to excited states and provide the
theoretical formulation for the widely used $\Delta SCF $ method for calculating excited-state …

Gould and Pittalis [Phys. Rev. Lett. 123, 016401 (2019) PRLTAO 0031-9007
10.1103/PhysRevLett. 123.016401 recently revealed a density-driven (DD) correlation …

Density functional theory can be generalized to mixtures of ground and excited states, for the
purpose of determining energies of excitations using low-cost density functional …

This work merges two different types of many-electron ensembles, namely, the Theophilou-
Gross-Oliveira-Kohn ensembles of ground and neutrally excited states, and the more recent …