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 …

Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

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 thorough energy benchmark study of various density functionals (DFs) is carried out with
the new GMTKN30 database for general main group thermochemistry, kinetics and …

We present a new theoretical framework, called Multiconfiguration Pair-Density Functional
Theory (MC-PDFT), which combines multiconfigurational wave functions with a …

We present an extended and improved version of our recently published database for
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …

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 …

Double hybrid density functional theory arguably sits on the seamline between wavefunction
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …

In this paper, the possibility is explored to speed up Hartree–Fock and hybrid density
functional calculations by forming the Coulomb and exchange parts of the Fock matrix by …

Double‐hybrid density functionals (DHDFs) are reviewed in this study. In DHDFs parts of
conventional density functional theory (DFT) exchange and correlation are replaced by …