The 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)

Label
Optimised projections for the ab initio simulation of large and strongly correlated systems
Title
Optimised projections for the ab initio simulation of large and strongly correlated systems
Statement of responsibility
by David D. O'Regan
Creator
Contributor
Provider
Subject
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 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
Member of
Cataloging source
GW5XE
http://library.link/vocab/creatorName
O'Regan, David D
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
http://library.link/vocab/relatedWorkOrContributorName
SpringerLink
Series statement
Springer Theses
http://library.link/vocab/subjectName
  • Density functionals
  • Many-body problem
  • Physique
  • Astronomie
  • Density functionals
  • Many-body problem
Label
Optimised projections for the ab initio simulation of large and strongly correlated systems, by David D. O'Regan, (electronic resource)
Instantiates
Publication
Antecedent source
mixed
Bibliography note
Includes bibliographical references
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
not applicable
Content category
text
Content type code
txt
Content type MARC source
rdacontent
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
Dimensions
unknown
Extent
1 online resource (xvi, 215 pages)
File format
multiple file formats
Form of item
  • online
  • electronic
Isbn
9783642232374
Level of compression
uncompressed
Media category
computer
Media MARC source
rdamedia
Media type code
c
Other control number
10.1007/978-3-642-23238-1
Other physical details
illustrations.
Quality assurance targets
absent
Reformatting quality
access
Specific material designation
remote
System control number
  • (OCoLC)757824439
  • (OCoLC)ocn757824439
Label
Optimised projections for the ab initio simulation of large and strongly correlated systems, by David D. O'Regan, (electronic resource)
Publication
Antecedent source
mixed
Bibliography note
Includes bibliographical references
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
not applicable
Content category
text
Content type code
txt
Content type MARC source
rdacontent
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
Dimensions
unknown
Extent
1 online resource (xvi, 215 pages)
File format
multiple file formats
Form of item
  • online
  • electronic
Isbn
9783642232374
Level of compression
uncompressed
Media category
computer
Media MARC source
rdamedia
Media type code
c
Other control number
10.1007/978-3-642-23238-1
Other physical details
illustrations.
Quality assurance targets
absent
Reformatting quality
access
Specific material designation
remote
System control number
  • (OCoLC)757824439
  • (OCoLC)ocn757824439

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