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 …

A scheme that reduces the calculations of ground-state properties of systems of interacting
particles exactly to the solution of single-particle Hartree-type equations has obvious …

The exact density functional for the ground-state energy is strictly self-interaction-free (ie,
orbitals demonstrably do not self-interact), but many approximations to it, including the local …

We present the Gaussian and plane waves (GPW) method and its implementation in
Quickstep which is part of the freely available program package CP2K. The GPW method …

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has
become the most popular electronic structure method in computational physics and …

Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based
on the electron density distribution n (r), instead of the many-electron wave function Ψ (r 1, r …

The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

I. Introduction Approximate density functional theory (DFT) has over the pastdecade
emerged as a tangible and versatile computational method. It has been employed suc …

In little more than 20 years, the number of applications of the density functional (DF)
formalism in chemistry and materials science has grown in an astonishing fashion. The …