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

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

Research output: Contribution to journalArticleScientificpeer-review

124 Citations (Scopus)
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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
Article number244101
Pages (from-to)1-10
Number of pages10
JournalJournal of Chemical Physics
Volume128
Issue number24
DOIs
Publication statusPublished - 2008
MoE publication typeA1 Journal article-refereed

Keywords

  • linear response
  • non-linear response
  • photoabsorption
  • time propagation
  • Time-dependent density-functional theory

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