Literature DB >> 24832332

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

Pierre-François Loos1, Caleb J Ball1, Peter M W Gill1.   

Abstract

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.

Entities:  

Year:  2014        PMID: 24832332     DOI: 10.1063/1.4867910

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

1.  Semilocal density functional obeying a strongly tightened bound for exchange.

Authors:  Jianwei Sun; John P Perdew; Adrienn Ruzsinszky
Journal:  Proc Natl Acad Sci U S A       Date:  2015-01-05       Impact factor: 11.205

2.  Distributed Gaussian orbitals for the description of electrons in an external potential.

Authors:  Léa Brooke; Alejandro Diaz-Marquez; Stefano Evangelisti; Thierry Leininger; Pierre-François Loos; Nicolas Suaud; J A Berger
Journal:  J Mol Model       Date:  2018-07-26       Impact factor: 1.810

  2 in total

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