Self-consistent total-energy approximation for electron gas systems

E. Räsänen, A. Odriazola, I. Makkonen, A. Harju

    Research output: Contribution to journalArticleScientificpeer-review

    1 Citation (Scopus)

    Abstract

    Employing a local formula of Parr [J. Chem. Phys. 93, 3060 (1988)] for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general N-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation and yields the total energy and density as a function of the external potential, the number of electrons, and the chemical potential determined upon normalization. Our tests for Hooke's atoms, jellium, and model atoms up to ∼1500 electrons show that reasonable total energies can be obtained with almost negligible computational cost. Our approximation may serve as a useful tool to provide initial results for more advanced approaches that also include binding.
    Translated title of the contributionSelf-consistent total-energy approximation for electron gas systems
    Original languageEnglish
    Pages (from-to)496-501
    Number of pages6
    JournalPhysica Status Solidi B: Basic Solid State Physics
    Volume252
    Issue number3
    DOIs
    Publication statusPublished - 2015
    Publication typeA1 Journal article-refereed

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    • Publication forum level 1

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