Explicit local exchange-correlation potentials

1971/10/07 by Lars Hedin, L Hedin, Bengt I. Lundqvist +1 · 34 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Spectroscopy and Quantum Chemical Studies

paper · doi:10.1088/0022-3719/4/14/022

crossref issued 1971/10/07 · crossref published 1971/10/07 · crossref published-print 1971/10/07 · openalex publication_date 1971/10/07 · crossref published-online 2001/03/14 · crossref created 2002/07/26 · crossref deposited 2020/04/10 · openalex created_date 2025/10/10 · crossref indexed 2026/07/31 · openalex updated_date 2026/08/01

Abstract

The possibilities of the Hohenberg-Kohn-Sham local density theory are explored in view of recent advances in the theory of the interacting electron gas. The authors discuss and provide numerical data for the effective exchange-correlation potentials mu xc for ground state problems and V xc for excitation spectra. The potential mu xc (r) is written as a factor beta ( rho (r)), which depends on the local density rho (r), times the Kohn-Sham-Gaspar potential mu x =-e 2 k F / pi . The factor beta , which is represented by a simple analytical formula, varies between 1 for very high densities and about 1.5 for very low densities, where mu xc thus approaches the Slater approximation. The potential V xc is given in the form of a table. The explicit predictions of the approximate theories are mapped in their linearized versions. The theory is also developed for the case when the ion cores are treated separately, and the local density approximation is applied only to the valence electrons.

Citations

• New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
• Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
• One-Particle Properties of an Inhomogeneous Interacting Electron Gas
• Self-Consistent Equations Including Exchange and Correlation Effects

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