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Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems
Paperback
Series: Springer Theses
Technology & EngineeringPhysics
ISBN13: 9783642269738
Publisher: Springer Nature
Published: Nov 27 2013
Pages: 216
Weight: 0.73
Height: 0.49 Width: 6.14 Depth: 9.21
Language: English
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 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.
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