Computing the Optical Properties of Large Systems

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...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Zuehlsdorff, Tim Joachim (Autor)
Autor Corporativo: SpringerLink (Online service)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Cham : Springer International Publishing : Imprint: Springer, 2015.
Edición:1st ed. 2015.
Colección:Springer Theses, Recognizing Outstanding Ph.D. Research,
Temas:
Mathematical physics.
Condensed matter.
Atomic structure  .
Molecular structure .
Theoretical, Mathematical and Computational Physics.
Condensed Matter Physics.
Atomic and Molecular Structure and Properties.
Acceso en línea:Texto Completo
Tabla de Contenidos:
  • 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.

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