rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Computing the Optical Properties of Large Systems
  name:
    name part: Zuehlsdorff, Tim Joachim.
    role:
      role term: creator
    role:
      role term: author.
  name:
    name part: SpringerLink (Online service)
  type of resource: text
  origin info:
    place:
      place term: gw
    date issued: 2015
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: electronic
    form: electronic resource
    reformatting quality: access
    form: remote
    extent: XIV, 188 p. 31 illus., 14 illus. in color. online resource.
  abstract: This work addresses the computation of excited-state properties of systems containing thousands of atoms. To achieve this, the author combines the linear response formulation of time-dependent density functional theory (TDDFT) with linear-scaling techniques known from ground-state density-functional theory. This extends the range of TDDFT, which on its own cannot tackle many of the large and interesting systems in materials science and computational biology. The strengths of the approach developed in this work are demonstrated on a number of problems involving large-scale systems, including exciton coupling in the Fenna-Matthews-Olson complex and the investigation of low-lying excitations in doped p-terphenyl organic crystals. .
  table of contents: Introduction -- Theoretical background: Prerequisites -- Approximations to the ground state -- Approximations to excited states -- The ONETEP code -- Linear-scaling TDDFT in ONETEP -- Linear-scaling TDDFT within the PAW formalism -- Subsystem TDDFT -- Large-scale applications -- Conclusion and future work.
  note: by Tim Joachim Zuehlsdorff.
  subject:
    topic: Physics
  subject:
    topic: Atomic structure
  subject:
    topic: Molecular structure
  subject:
    topic: Spectra
  subject:
    topic: Solid state physics
  subject:
    topic: Physics
  subject:
    topic: Numerical and Computational Physics
  subject:
    topic: Solid State Physics
  subject:
    topic: Atomic/Molecular Structure and Spectra
  classification: QC1-999
  classification: 530.1
  related item:
    title info:
      title: Springer eBooks
  related item:
    title info:
      title: Springer Theses, Recognizing Outstanding Ph.D. Research
  identifier: 9783319197708
  identifier: http://dx.doi.org/10.1007/978-3-319-19770-8
  record info:
    record creation date: 150605
    record change date: 20151204155502.0
    record identifier: 978-3-319-19770-8