Optimised projections for the ab initio simulation of large and strongly correlated systems
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The work Optimised projections for the ab initio simulation of large and strongly correlated systems represents a distinct intellectual or artistic creation found in Boston University Libraries. This resource is a combination of several types including: Work, Language Material, Books.
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Optimised projections for the ab initio simulation of large and strongly correlated systems
Resource Information
The work Optimised projections for the ab initio simulation of large and strongly correlated systems represents a distinct intellectual or artistic creation found in Boston University Libraries. This resource is a combination of several types including: Work, Language Material, Books.
 Label
 Optimised projections for the ab initio simulation of large and strongly correlated systems
 Statement of responsibility
 by David D. O'Regan
 Subject

 Manybody problem
 Astronomie
 Density functionals
 Density functionals
 Theoretical, Mathematical and Computational Physics
 Physique
 Manybody problem
 Density functionals
 Manybody problem
 Density functionals
 Manybody problem
 Electronic resources
 Density functionals
 Solid State Physics
 Manybody problem
 Strongly Correlated Systems, Superconductivity
 Manybody problem
 Density functionals
 Physics
 Language
 eng
 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 stronglycorrelated 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 spatiallylocalised 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 selfconsistently 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
 Cataloging source
 GW5XE
 Degree
 Ph. D.
 Granting institution
 University of Cambridge.
 Image bit depth
 0
 LC call number
 QC20.7.D43
 LC item number
 O74 2012
 Literary form
 non fiction
 Nature of contents
 dictionaries
 Series statement
 Springer Theses
Context
Context of Optimised projections for the ab initio simulation of large and strongly correlated systemsWork of
 Optimised projections for the ab initio simulation of large and strongly correlated systems, by David D. O'Regan, (electronic resource)
 Optimised projections for the ab initio simulation of large and strongly correlated systems, by David D. O'Regan, (electronic resource)
 Optimised projections for the ab initio simulation of large and strongly correlated systems, by David D. O'Regan, (electronic resource)
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