Description du livre Taschenbuch. Etat : Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -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. 232 pp. Englisch. N� de r�f. du vendeur 9783642269738

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Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems

O'Regan, David D.

Edit� par Springer (2013)

ISBN 10 : 3642269737 ISBN 13 : 9783642269738

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Description du livre Etat : New. N� de r�f. du vendeur 21682484-n

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Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems

David D. O\'Regan

Edit� par Springer Berlin Heidelberg (2013)

ISBN 10 : 3642269737 ISBN 13 : 9783642269738

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Description du livre Etat : New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. 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 CambridgeDensity . N� de r�f. du vendeur 5055013

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Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems

David D. O'Regan

Edit� par Springer Berlin Heidelberg (2013)

ISBN 10 : 3642269737 ISBN 13 : 9783642269738

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Description du livre Taschenbuch. Etat : Neu. Druck auf Anfrage Neuware - Printed after ordering - 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. N� de r�f. du vendeur 9783642269738

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Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems

O'Regan, David D.

Edit� par Springer Verlag (2013)

ISBN 10 : 3642269737 ISBN 13 : 9783642269738

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Description du livre Paperback. Etat : Brand New. 2012 edition. 230 pages. 9.25x6.10x0.53 inches. In Stock. N� de r�f. du vendeur x-3642269737

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Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems

O'Regan, David Daniel

Edit� par Springer-Verlag Berlin and Heidelberg GmbH & Co. KG (2013)

ISBN 10 : 3642269737 ISBN 13 : 9783642269738

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Description du livre Etat : New. 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 a linearly increasing cost with respect to system size. Series: Springer Theses. Num Pages: 232 pages, biography. BIC Classification: PHU; PNFS; TJFD5. Category: (P) Professional & Vocational. Dimension: 235 x 155 x 12. Weight in Grams: 361. . 2013. Paperback. . . . . N� de r�f. du vendeur V9783642269738

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