Time-dependent density-functional theory in the projector augmented-wave method

Michael Walter, Hannu Häkkinen, Lauri Lehtovaara, Martti Puska, Jussi Enkovaara, Carsten Rostgaard, Jens Jørgen Mortensen

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Abstract

We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we found perfect agreement in the calculated photoabsorption spectra. We discuss the strengths and weaknesses of the two methods as well as their convergence properties. We demonstrate different applications of the methods by calculating excitation energies and excited state Born–Oppenheimer potential surfaces for a set of atoms and molecules with the linear-response method and by calculating nonlinear emission spectra using the time-propagation method.
Original languageEnglish
JournalJournal of Chemical Physics
Volume128
Issue number24
Pages (from-to)244101
ISSN0021-9606
DOIs
Publication statusPublished - 2008

Bibliographical note

Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

  • EXCHANGE
  • CLUSTERS
  • APPROXIMATION
  • ATOMS
  • SPECTRA
  • RESPONSE THEORY
  • ELECTRONIC EXCITATIONS
  • EQUATIONS
  • REAL-TIME

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