Overview
- Reports an important advance in describing strongly correlated electronic systems
- Can serve as a standard reference for the electronic structure community
- Nominated as an outstanding contribution by the University of Cambridge
- Includes supplementary material: sn.pub/extras
Part of the book series: Springer Theses (Springer Theses)
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About this book
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.
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Keywords
Table of contents (8 chapters)
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Front Matter
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Back Matter
Authors and Affiliations
Bibliographic Information
Book Title: Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems
Authors: David D. O'Regan
Series Title: Springer Theses
DOI: https://doi.org/10.1007/978-3-642-23238-1
Publisher: Springer Berlin, Heidelberg
eBook Packages: Physics and Astronomy, Physics and Astronomy (R0)
Copyright Information: Springer-Verlag Berlin Heidelberg 2012
Hardcover ISBN: 978-3-642-23237-4Published: 25 September 2011
Softcover ISBN: 978-3-642-26973-8Published: 27 November 2013
eBook ISBN: 978-3-642-23238-1Published: 24 September 2011
Series ISSN: 2190-5053
Series E-ISSN: 2190-5061
Edition Number: 1
Number of Pages: XVI, 216
Topics: Strongly Correlated Systems, Superconductivity, Theoretical, Mathematical and Computational Physics, Solid State Physics