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(r1,r2,r3,...). Having been widely used for over 30 years by physicists working on the electronic structure of solids, surfaces, defects, etc., it has more recently also become popular with theoretical and computational chemists. The present article is directed at the chemical community. It aims to convey the basic concepts and breadth of applications: the current status and trends of approximation methods (local density and generalized gradient approximations, hybrid methods) and the new light which DFT has been shedding on important concepts like electronegativity, hardness, and chemical reactivity index.
A comparison is made between traditional quantum chemical approaches to the electron correlation problem and the one taken in density functional theory (DFT). Well-known concept...
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. I...
The density functional definition of exchange and correlation differs from the traditional one. In order to calculate the density functional theory (DFT), quantities accurately,...
A set of 146 well-established ionization potentials and electron affinities is presented. This set, referred to as the G2 ion test set, includes the 63 atoms and molecules whose...
Instead of expressing the total energy of an interacting electron system as a functional of the one-particle density as in the Hohenberg-Kohn-Sham theory, we use a conventional ...
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