Skip to main content
SpringerLink
Log in
Book cover

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

  • Book
  • © 2013

Overview

Authors:
  1. Laura Ratcliff

    1. , Laboratoire de simulation atomistique, UMR-E CEA / UJF-Grenoble 1, Grenoble, France

    View author publications

    You can also search for this author in PubMed   Google Scholar

  • 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

Part of the book series: Springer Theses (Springer Theses)

This is a preview of subscription content, log in via an institution to check access.

Access this book

Log in via an institution
eBook USD 84.99
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book USD 109.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Other ways to access

Licence this eBook for your library

Institutional subscriptions

Table of contents (8 chapters)

  1. Front Matter

    Pages i-xi
    Download chapter PDF

  2. Introduction

    • Laura Ratcliff
    Pages 1-3

  3. Density-Functional Theory

    • Laura Ratcliff
    Pages 5-21

  4. Linear-Scaling Methods

    • Laura Ratcliff
    Pages 23-44

  5. Theoretical Spectroscopy

    • Laura Ratcliff
    Pages 45-58

  6. Basis Sets and Band Structures

    • Laura Ratcliff
    Pages 59-79

  7. Conduction States: Methods and Applications

    • Laura Ratcliff
    Pages 81-96

  8. Results and Discussion

    • Laura Ratcliff
    Pages 97-114

  9. Conclusion

    • Laura Ratcliff
    Pages 115-116
Back to top

Keywords

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.

Authors and Affiliations

  • , Laboratoire de simulation atomistique, UMR-E CEA / UJF-Grenoble 1, Grenoble, France

    Laura Ratcliff

Bibliographic Information

Publish with us

Policies and ethics

Back to top

Search

Navigation