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Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems by David D. O'Regan - Hardcover
717.72 AED

Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems by David D. O'Regan - Hardcover

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Category Type
Industrial Technology
ISBN
9783642232374
Author
David D. O'Regan
Publisher
Springer
Description:

Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost. However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in 'beyond DFT' methods. The widely used ...

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    Specifications

    Category Type
    Industrial Technology
    ISBN
    9783642232374
    Languages
    English
    Item EAN
    2724437219825
    People
    Author
    David D. O'Regan
    Category Type
    Industrial Technology
    ISBN
    9783642232374
    Languages
    English
    Item EAN
    2724437219825
    People
    Author
    David D. O'Regan
    People
    Publisher
    Springer
    Technical Information
    Binding
    Hardcover
    Languages and countries
    Book Language
    English
    Read more
  •  

    Description:

    Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost.
    However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials,

    Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost.
    However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in 'beyond DFT' methods. The widely used DFT+U technique, in particular, involves the addition of explicit Coulomb repulsion terms to reproduce the physics of spatially-localised electronic subspaces.
    The magnitude of these corrective terms, measured by the famous Hubbard U parameter, has received much attention but less so for the projections used to delineate these subspaces.
    The dependence on the choice of these projections is studied in detail here and a method to overcome this ambiguity in DFT+U, by self-consistently determining the projections, is introduced.
    The author shows how nonorthogonal representations for electronic states may be used to construct these projections and, furthermore, how DFT+U may be implemented with a linearly increasing cost with respect to system size.
    The use of nonorthogonal functions in the context of electronic structure calculations is extensively discussed and clarified, with new interpretations and results, and, on this topic, this work may serve as a reference for future workers in the field.

    Product Features:
    • Category: Industrial Technology
    • Binding: Hardcover
    • Language of Text: English
    • Author(s): David D. O'Regan
    • Publisher: Springer
    • ISBN: 9783642232374
    • Number of Pages: 216
    • Dimensions: 9.2 x 6.2 x 0.6 inches
 

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