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Springer Theses

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

Authors: O'Regan, David D.

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  • 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
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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.

Table of contents (8 chapters)

Table of contents (8 chapters)

Buy this book

eBook 85,59 €
price for Spain (gross)
  • ISBN 978-3-642-23238-1
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover 124,79 €
price for Spain (gross)
  • ISBN 978-3-642-23237-4
  • Free shipping for individuals worldwide
  • Immediate ebook access, if available*, with your print order
  • Usually dispatched within 3 to 5 business days.
  • The final prices may differ from the prices shown due to specifics of VAT rules
Softcover 106,90 €
price for Spain (gross)
  • ISBN 978-3-642-26973-8
  • Free shipping for individuals worldwide
  • Immediate ebook access, if available*, with your print order
  • Usually dispatched within 3 to 5 business days.
  • The final prices may differ from the prices shown due to specifics of VAT rules
Rent the eBook  
  • Rental duration: 1 or 6 month
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  • online reader with highlighting and note-making option
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Bibliographic Information

Bibliographic Information
Book Title
Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems
Authors
Series Title
Springer Theses
Copyright
2012
Publisher
Springer-Verlag Berlin Heidelberg
Copyright Holder
Springer-Verlag Berlin Heidelberg
eBook ISBN
978-3-642-23238-1
DOI
10.1007/978-3-642-23238-1
Hardcover ISBN
978-3-642-23237-4
Softcover ISBN
978-3-642-26973-8
Series ISSN
2190-5053
Edition Number
1
Number of Pages
XVI, 216
Topics

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