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 …

The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …

Ever since its discovery the notion of Berry phase has permeated through all branches of
physics. Over the past three decades it was gradually realized that the Berry phase of the …

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 …

A local density functional theory of the ground electronic states of atoms and molecules is
generated from three assumptions:(i) The energy functional is local.(ii) The chemical …

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

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 …

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 …

The properties of quasi-two-dimensional semiconductor quantum dots are reviewed.
Experimental techniques for measuring the electronic shell structure and the effect of …