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  • Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems

    by David D. O'Regan ...
    Series series Physics and Astronomy (R0)
    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 ... Read more

    $89.09 USD