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Publication Detail
Non-self-consistent Density-Functional Theory Exchange-Correlation Forces for GGA Functionals
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Torralba AS, Bowler DR, Miyazaki T, Gillan MJ
  • Publisher:
    AMER CHEMICAL SOC
  • Publication date:
    06/2009
  • Pagination:
    1499, 1505
  • Journal:
    J CHEM THEORY COMPUT
  • Volume:
    5
  • Issue:
    6
  • Print ISSN:
    1549-9618
  • Language:
    EN
  • Keywords:
    ELECTRONIC-STRUCTURE TECHNIQUES, TOTAL-ENERGY CALCULATIONS, 1ST-PRINCIPLES CALCULATIONS, RECENT PROGRESS, CONQUEST CODE, INITIO, SIMULATIONS, MATRIX, SCHEME
  • Addresses:
    Torralba, AS
    Natl Inst Mat Sci
    Tsukuba
    Ibaraki
    3050045
    Japan

    UCL
    Mat Simulat Lab
    London
    WC1E 6BT
    England

    UCL
    Dept Phys & Astron
    London
    WC1E 6BT
    England
Abstract
When using density functional theory (DFT), generalized gradient approximation (GGA) functionals are often necessary for accurate modeling of important properties of biomolecules, including hydrogen-bond strengths and relative energies of conformers. We consider the calculations of forces using non-self-consistent (NSC) methods based on the Harris-Foulkes expression for energy. We derive an expression for the GGA NSC force on atoms, valid for a hierarchy of methods based on local orbitals, and discuss its implementation in the linear scaling DFT code Conquest, using a standard (White-Bird) approach. We investigate the use of NSC structural relaxations before full self-consistent relaxations as a method for improving convergence. Example calculations for glycine and small alanine peptides suggest that NSC pre-relaxations of the structure are indeed useful to save computer effort and time.
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