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    SIESTA: A Linear-Scaling Method for Density Functional Calculations

    Access Status
    Fulltext not available
    Authors
    Gale, Julian
    Date
    2011
    Type
    Book Chapter
    
    Metadata
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    Citation
    Gale, Julian D. 2011. SIESTA: A Linear-Scaling Method for Density Functional Calculations, in Reimers, J.R. (ed), Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology. pp. 45-75. USA: Wiley-Blackwell.
    Source Title
    Computational Methods for Large Systems - Electronic Structure Approaches for Biotechnology and Nanotechnology
    ISBN
    9780470930779
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/12910
    Collection
    • Curtin Research Publications
    Abstract

    The last two decades has seen the rise of density functional theory (DFT) from a technique largely confined to solid state physics to become arguably the most popular quantum mechanical technique, embraced by chemists, geologists and most scientific disciplines that are concerned with the atomic structure of nature. This popularity has arisen largely from its ability to provide a reasonable quality description of properties at a relative modest computational cost in comparison to traditional wavefunction theory based approaches. Whilst density functional theory in its purest sense is an exact theory.

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