Density functional theory (DFT) calculations have become widespread in both chemistry and
materials, because they usually provide useful accuracy at much lower computational cost …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

Density functional theory (DFT) is an incredible success story. The low computational cost,
combined with useful (but not yet chemical) accuracy, has made DFT a standard technique …

This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …

We present pseudopotential coefficients for the first two rows of the Periodic Table. The
pseudopotential is of an analytic form that gives optimal efficiency in numerical calculations …

This article describes the variational and fixed-node diffusion quantum Monte Carlo methods
and how they may be used to calculate the properties of many-electron systems. These …

A number of consequences of the presence of the exchange–correlation hole potential in
the Kohn–Sham potential are elucidated. One consequence is that the HOMO–LUMO orbital …

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 decompose the energy error of any variational density functional theory calculation into
a contribution due to the approximate functional and that due to the approximate density …

The year 2004 was a remarkable one for the growing? eld of time-dependent density
functional theory (TDDFT). Not only did we celebrate the 40th-niversary of the Hohenberg …