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The density functional formalism, its applications and prospects

R. O. Jones and O. Gunnarsson

R. O. Jones

  • Institut für Festkörperforschung der Kernforschungsanlage Jülich, D-5170 Jülich, Federal Republic of Germany

O. Gunnarsson

  • Max-Planck-Institut für Festkörperforschung, D-7000 Stuttgart 80, Federal Republic of Germany

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Rev. Mod. Phys. 61, 689 – Published 1 July, 1989

DOI: https://doi.org/10.1103/RevModPhys.61.689

Abstract

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 advantages. It is not surprising, then, that the density functional formalism, which provides a way of doing this, has received much attention in the past two decades. The quality of the energy surfaces calculated using a simple local-density approximation for exchange and correlation exceeds by far the original expectations. In this work, the authors survey the formalism and some of its applications (in particular to atoms and small molecules) and discuss the reasons for the successes and failures of the local-density approximation and some of its modifications.

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Rev. Mod. Phys. 61, 689– Published 1 July, 1989

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