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Optimised projections for the ab initio simulation of large and strongly correlated systems

Author: David D O'Regan
Publisher: Berlin ; Heidelberg : Springer, ©2012.
Dissertation: Ph. D. University of Cambridge
Series: Springer theses.
Edition/Format:   Thesis/dissertation : Document : Thesis/dissertation : eBook   Computer File : EnglishView all editions and formats
Summary:
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  Read more...
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Material Type: Document, Thesis/dissertation, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: David D O'Regan
ISBN: 9783642232381 3642232388
OCLC Number: 757824439
Description: 1 online resource (xvi, 215 pages) : illustrations.
Contents: An Introduction to Linear-Scaling Ab Initio Calculations --
Linear-Scaling DFT+U for Large Strongly-Correlated Systems.- Projector Self-Consistent DFT+U Using Nonorthogonal Generalised Wannier Functions.-Linear-Scaling Ab Initio Calculations.-Linear-Scaling DFT+U for Large Strongly Correlated Systems.- Optimised Projections for Strongly-Correlated Subspaces --
Projector Self-Consistent DFT +U Using Nonorthogonal Generalised Wannier Functions --
Subspace Representations in Ab Initio Methods for Strongly Correlated Systems --
Tensorial Consequences of Projection Optimisation --
Geometric Aspects of Representation Optimisation.- A Numerical Study of Geometric Corrections for Representation Optimisation --
Tensorial Aspects of Calculating Hubbard U Interaction Parameters --
Discussion and Conclusion --
Appendix: Geometric Observations.
Series Title: Springer theses.
Responsibility: by David D. O'Regan.

Abstract:

In this outstanding work, the author shows how non-orthogonal representations for electronic states can be used to construct corrective projections and, furthermore, how DFT+U may be implemented with  Read more...

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