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 perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …

We present a nonempirical density functional generalized gradient approximation (GGA)
that gives significant improvements for lattice constants, crystal structures, and metal surface …

Density functional theory (DFT) is by now a well-established method for tackling the
quantum mechanics of many-body systems. Originally applied to compute properties of …

The local spin-density approximation (LSDA) and the generalized gradient approximation
(GGA) of Perdew, Burke, and Ernzerhof (PBE) are fully non-empirical realizations of the first …

The material world of everyday experience, as studied by chemistry and condensed-matter
physics, is built up from electrons and a few (or at most a few hundred) kinds of nuclei. The …

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 predictive power of first-principles calculations of vacancy formation energies in metals
(Pt, Pd, Mo) is improved by adding a correction for the intrinsic surface error in current …

The strongly constrained and appropriately normed (SCAN) meta-GGA exchange–
correlation functional [Sun et al., Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a …

Two of the most popular generalized gradient approximations used in the applications of the
density functional theory, PW91 and PBE, are generally regarded as essentially equivalent …