A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …

This article describes recent technical developments that have made the total-energy
pseudopotential the most powerful ab initio quantum-mechanical modeling method …

Since four electrons need to be transferred in the oxygen evolution reaction (OER), the
potential required to drive the OER is much higher than that required for the hydrogen …

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 …

Density Functional Theory is a rapidly developing branch of many-particle physics that has
found applications in atomic, molecular, solid-state and nuclear physics. This book …

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 …

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 energy-band gap of an insulator is obtained from the eigenvalues of the one-particle
density-functional equation for the ground state and a finite correction due to the …

The calculation of molecular bond energies is a sensitive test of exchange‐correlation
approximations in density functional theory. The well known local density approximation …

Justification, as extensive as is possible, is given for our previously published nonlocal
approximation for exchange and correlation. Some new exact limits for atoms and interfaces …