Linear scaling electronic structure methods

Stefan Goedecker
Rev. Mod. Phys. 71, 1085 – Published 1 July 1999
PDFExport Citation

Abstract

Methods exhibiting linear scaling with respect to the size of the system, the so-called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms that take advantage of the decay properties of the density matrix. In this article the physical decay properties of the density matrix will first be studied for both metals and insulators. Several strategies for constructing O(N) algorithms will then be presented and critically examined. Some issues that are relevant only for self-consistent O(N) methods, such as the calculation of the Hartree potential and mixing issues, will also be discussed. Finally some typical applications of O(N) methods are briefly described.

    DOI:https://doi.org/10.1103/RevModPhys.71.1085

    ©1999 American Physical Society

    Authors & Affiliations

    Stefan Goedecker

    • Max-Planck Institute for Solid State Research, D-70569 Stuttgart, Germany

    References (Subscription Required)

    Click to Expand
    Issue

    Vol. 71, Iss. 4 — July - September 1999

    Reuse & Permissions
    Access Options
    Author publication services for translation and copyediting assistance advertisement

    Authorization Required


    ×
    ×

    Images

    ×

    Sign up to receive regular email alerts from Reviews of Modern Physics

    Log In

    Cancel
    ×

    Search


    Article Lookup

    Paste a citation or DOI

    Enter a citation
    ×