Springer Theses

Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory

Authors: Ratcliff, Laura

  • Nominated as an outstanding Ph.D. thesis by Imperial College London
  • Awarded the Thomas Young Centre Imperial prize for 'the most important and innovative contribution to research in the theory and simulation of materials'  
  • Describes a method for optimizing localized basis functions to accurately represent unoccupied states
  • Combines linear-scaling density-functional theory with theoretical spectroscopy to allow ab initio spectroscopy calculations of very large systems
see more benefits

Buy this book

eBook $99.00
price for USA (gross)
  • ISBN 978-3-319-00339-9
  • Digitally watermarked, DRM-free
  • Included format: EPUB, PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $129.00
price for USA
  • ISBN 978-3-319-00338-2
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover n/a
  • ISBN 978-3-319-03373-0
  • Free shipping for individuals worldwide
Rent the ebook  
  • Rental duration: 1 or 6 month
  • low-cost access
  • online reader with highlighting and note-making option
  • can be used across all devices
About this book

The development of linear-scaling density functional theory (LS-DFT) has made ab initio calculations on systems containing thousands of atoms possible. These systems range from nanostructures to biomolecules. These methods rely on the use of localized basis sets, which are optimised for the representation of occupied Kohn-Sham states but do not guarantee an accurate representation of the unoccupied states.  This is problematic if one wishes to combine the power of LS-DFT with that of theoretical spectroscopy, which provides a direct link between simulation and experiment.  In this work a new method is presented for optimizing localized functions to accurately represent the unoccupied states, thus allowing theoretical spectroscopy of large systems. Results are presented for optical absorption spectra calculated using the ONETEP code, but the method is equally applicable to other spectroscopies and LS formulations. Other topics covered include a study of some simple one dimensional basis sets and the presentation of two methods for band structure calculation using localized basis sets, both of which have important implications for the use of localized basis sets within LS-DFT.

Table of contents (8 chapters)

Buy this book

eBook $99.00
price for USA (gross)
  • ISBN 978-3-319-00339-9
  • Digitally watermarked, DRM-free
  • Included format: EPUB, PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $129.00
price for USA
  • ISBN 978-3-319-00338-2
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover n/a
  • ISBN 978-3-319-03373-0
  • Free shipping for individuals worldwide
Rent the ebook  
  • Rental duration: 1 or 6 month
  • low-cost access
  • online reader with highlighting and note-making option
  • can be used across all devices
Loading...

Recommended for you

Loading...

Bibliographic Information

Bibliographic Information
Book Title
Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
Authors
Series Title
Springer Theses
Copyright
2013
Publisher
Springer International Publishing
Copyright Holder
Springer International Publishing Switzerland
eBook ISBN
978-3-319-00339-9
DOI
10.1007/978-3-319-00339-9
Hardcover ISBN
978-3-319-00338-2
Softcover ISBN
978-3-319-03373-0
Series ISSN
2190-5053
Edition Number
1
Number of Pages
XI, 116
Topics