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Linear-Scaling DFT + U for Large Strongly-Correlated Systems

  • David Daniel O’Regan
Chapter
First Online:
Part of the Springer Theses book series (Springer Theses)

Abstract

Electronic correlation effects, perhaps even more so than large system sizes, have long captivated electronic structure theorists. In this chapter, we seek to tackle both challenges simultaneously, detailing and demonstrating a linear-scaling implementation of an efficacious ab initio method for strongly-correlated materials. Specifically, we begin by describing the physics of strongly-correlated systems and we discuss the difficulties experienced, and their origins, when exchange-correlation functionals of the local density approximation type are applied to such materials.

Keywords

Density Kernel Hubbard Model Local Magnetic Moment Sparsity Pattern Wannier Function 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1. Cavendish LaboratoryTCM Group, University of CambridgeCambridgeUK

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