All-electron time-dependent density functional theory with finite elements: Time-propagation approach

Lauri Lehtovaara, V. Havu, M. Puska

Research output: Contribution to journalArticleScientificpeer-review

14 Citations (Scopus)
63 Downloads (Pure)

Abstract

We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers.
Original languageEnglish
Article number154104
Pages (from-to)1-8
Number of pages8
JournalJournal of Chemical Physics
Volume135
Issue number15
DOIs
Publication statusPublished - 2011
MoE publication typeA1 Journal article-refereed

Keywords

  • core levels
  • density functional theory
  • finite element analysis
  • valence bands

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