Borrow it
 African Studies Library
 Alumni Medical Library
 Astronomy Library
 Fineman and Pappas Law Libraries
 Frederick S. Pardee Management Library
 Howard Gotlieb Archival Research Center
 Mugar Memorial Library
 Music Library
 Pikering Educational Resources Library
 School of Theology Library
 Science & Engineering Library
 Stone Science Library
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)
Resource Information
The item Optimised projections for the ab initio simulation of large and strongly correlated systems, by David D. O'Regan, (electronic resource) represents a specific, individual, material embodiment of a distinct intellectual or artistic creation found in Boston University Libraries.This item is available to borrow from all library branches.
Resource Information
The item Optimised projections for the ab initio simulation of large and strongly correlated systems, by David D. O'Regan, (electronic resource) represents a specific, individual, material embodiment of a distinct intellectual or artistic creation found in Boston University Libraries.
This item is available to borrow from all library branches.
 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
 Language
 eng
 Extent
 1 online resource (xvi, 215 pages)
 Contents

 An Introduction to LinearScaling Ab Initio Calculations
 LinearScaling DFT+U for Large StronglyCorrelated Systems. Projector SelfConsistent DFT+U Using Nonorthogonal Generalised Wannier Functions.LinearScaling Ab Initio Calculations.LinearScaling DFT+U for Large Strongly Correlated Systems. Optimised Projections for StronglyCorrelated Subspaces
 Projector SelfConsistent 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
 Isbn
 9783642232374
 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
 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
 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
 Manybody problem
 Physique
 Astronomie
 Density functionals
 Manybody problem
 Label
 Optimised projections for the ab initio simulation of large and strongly correlated systems, by David D. O'Regan, (electronic resource)
 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 LinearScaling Ab Initio Calculations  LinearScaling DFT+U for Large StronglyCorrelated Systems. Projector SelfConsistent DFT+U Using Nonorthogonal Generalised Wannier Functions.LinearScaling Ab Initio Calculations.LinearScaling DFT+U for Large Strongly Correlated Systems. Optimised Projections for StronglyCorrelated Subspaces  Projector SelfConsistent 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
 10.1007/9783642232381
 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)
 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 LinearScaling Ab Initio Calculations  LinearScaling DFT+U for Large StronglyCorrelated Systems. Projector SelfConsistent DFT+U Using Nonorthogonal Generalised Wannier Functions.LinearScaling Ab Initio Calculations.LinearScaling DFT+U for Large Strongly Correlated Systems. Optimised Projections for StronglyCorrelated Subspaces  Projector SelfConsistent 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
 10.1007/9783642232381
 Other physical details
 illustrations.
 Quality assurance targets
 absent
 Reformatting quality
 access
 Specific material designation
 remote
 System control number

 (OCoLC)757824439
 (OCoLC)ocn757824439
Subject
 Astronomie
 Density functionals
 Density functionals
 Density functionals
 Density functionals
 Density functionals
 Density functionals
 Electronic resources
 Manybody problem
 Manybody problem
 Manybody problem
 Manybody problem
 Manybody problem
 Manybody problem
 Physics
 Physique
 Solid State Physics
 Strongly Correlated Systems, Superconductivity
 Theoretical, Mathematical and Computational Physics
Member of
Library Locations

African Studies LibraryBorrow it771 Commonwealth Avenue, 6th Floor, Boston, MA, 02215, US42.350723 71.108227


Astronomy LibraryBorrow it725 Commonwealth Avenue, 6th Floor, Boston, MA, 02445, US42.350259 71.105717

Fineman and Pappas Law LibrariesBorrow it765 Commonwealth Avenue, Boston, MA, 02215, US42.350979 71.107023

Frederick S. Pardee Management LibraryBorrow it595 Commonwealth Avenue, Boston, MA, 02215, US42.349626 71.099547

Howard Gotlieb Archival Research CenterBorrow it771 Commonwealth Avenue, 5th Floor, Boston, MA, 02215, US42.350723 71.108227


Music LibraryBorrow it771 Commonwealth Avenue, 2nd Floor, Boston, MA, 02215, US42.350723 71.108227

Pikering Educational Resources LibraryBorrow it2 Silber Way, Boston, MA, 02215, US42.349804 71.101425

School of Theology LibraryBorrow it745 Commonwealth Avenue, 2nd Floor, Boston, MA, 02215, US42.350494 71.107235

Science & Engineering LibraryBorrow it38 Cummington Mall, Boston, MA, 02215, US42.348472 71.102257

Embed (Experimental)
Settings
Select options that apply then copy and paste the RDF/HTML data fragment to include in your application
Embed this data in a secure (HTTPS) page:
Layout options:
Include data citation:
<div class="citation" vocab="http://schema.org/"><i class="fa faexternallinksquare fafw"></i> Data from <span resource="http://link.bu.edu/portal/Optimisedprojectionsfortheabinitio/wAJcmdbXEXU/" typeof="Book http://bibfra.me/vocab/lite/Item"><span property="name http://bibfra.me/vocab/lite/label"><a href="http://link.bu.edu/portal/Optimisedprojectionsfortheabinitio/wAJcmdbXEXU/">Optimised projections for the ab initio simulation of large and strongly correlated systems, by David D. O'Regan, (electronic resource)</a></span>  <span property="potentialAction" typeOf="OrganizeAction"><span property="agent" typeof="LibrarySystem http://library.link/vocab/LibrarySystem" resource="http://link.bu.edu/"><span property="name http://bibfra.me/vocab/lite/label"><a property="url" href="http://link.bu.edu/">Boston University Libraries</a></span></span></span></span></div>
Note: Adjust the width and height settings defined in the RDF/HTML code fragment to best match your requirements
Preview
Cite Data  Experimental
Data Citation of the Item Optimised projections for the ab initio simulation of large and strongly correlated systems, by David D. O'Regan, (electronic resource)
Copy and paste the following RDF/HTML data fragment to cite this resource
<div class="citation" vocab="http://schema.org/"><i class="fa faexternallinksquare fafw"></i> Data from <span resource="http://link.bu.edu/portal/Optimisedprojectionsfortheabinitio/wAJcmdbXEXU/" typeof="Book http://bibfra.me/vocab/lite/Item"><span property="name http://bibfra.me/vocab/lite/label"><a href="http://link.bu.edu/portal/Optimisedprojectionsfortheabinitio/wAJcmdbXEXU/">Optimised projections for the ab initio simulation of large and strongly correlated systems, by David D. O'Regan, (electronic resource)</a></span>  <span property="potentialAction" typeOf="OrganizeAction"><span property="agent" typeof="LibrarySystem http://library.link/vocab/LibrarySystem" resource="http://link.bu.edu/"><span property="name http://bibfra.me/vocab/lite/label"><a property="url" href="http://link.bu.edu/">Boston University Libraries</a></span></span></span></span></div>