Uniform electron gases. II. The generalized local density approximation in one dimension

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius rs and a two-electron hole curvature parameter η at each point in space. The gLDA reduces to the LDA when applied to the infini...

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Bibliographic Details
Published in:The Journal of chemical physics 2014-05, Vol.140 (18), p.18A524-18A524
Main Authors: Loos, Pierre-François, Ball, Caleb J, Gill, Peter M W
Format: Article
Language:English
Subjects:
ACCURACY
Approximation
Curvature
DENSITY
DENSITY FUNCTIONAL METHOD
Density functional theory
ELECTRON GAS
ELECTRONS
Holes (electron deficiencies)
Inhomogeneous systems
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Mathematical analysis
Perturbation methods
PERTURBATION THEORY
Physics
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Summary:We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius rs and a two-electron hole curvature parameter η at each point in space. The gLDA reduces to the LDA when applied to the infinite homogeneous electron gas but, unlike the LDA, it is also exact for finite uniform electron gases on spheres. We present an explicit gLDA functional for the correlation energy of electrons that are confined to a one-dimensional space and compare its accuracy with LDA, second- and third-order Møller-Plesset perturbation energies, and exact calculations for a variety of inhomogeneous systems.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4867910