IDEAS home Printed from https://ideas.repec.org/a/spr/eurphb/v94y2021i8d10.1140_epjb_s10051-021-00151-6.html
   My bibliography  Save this article

Extended Lagrangian Born–Oppenheimer molecular dynamics: from density functional theory to charge relaxation models

Author

Listed:
  • Anders M. N. Niklasson

    (Los Alamos National Laboratory)

Abstract

We present a review of extended Lagrangian Born–Oppenheimer molecular dynamics and its most recent development. The molecular dynamics framework is first derived for general Hohenberg–Kohn density functional theory and it is then presented in explicit forms for thermal Hartree–Fock theory using a density matrix formalism, for self-consistent charge density functional tight-binding theory, and for general non-linear charge relaxation models that can be designed and optimized using modern machine learning methods. Our intention is to give a self-contained but brief and hopefully pedagogical presentation. Graphic abstract

Suggested Citation

  • Anders M. N. Niklasson, 2021. "Extended Lagrangian Born–Oppenheimer molecular dynamics: from density functional theory to charge relaxation models," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 94(8), pages 1-27, August.
    • Handle: RePEc:spr:eurphb:v:94:y:2021:i:8:d:10.1140_epjb_s10051-021-00151-6
    DOI: 10.1140/epjb/s10051-021-00151-6
    as

    Download full text from publisher

    File URL: http://link.springer.com/10.1140/epjb/s10051-021-00151-6
    File Function: Abstract
    Download Restriction: Access to the full text of the articles in this series is restricted.
    File URL: https://libkey.io/10.1140/epjb/s10051-021-00151-6?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:spr:eurphb:v:94:y:2021:i:8:d:10.1140_epjb_s10051-021-00151-6. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.springer.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.