All-electron time-dependent density functional theory with finite elements: Time-propagation approach
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© 2011 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the authors and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics, Volume 135, Issue 15 and may be found at http://scitation.aip.org/content/aip/journal/jcp/135/15/10.1063/1.3651239.
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2011
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Language
en
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154104/1-8
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The Journal of Chemical Physics, Volume 135, Issue 15
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.Description
Keywords
core levels, density functional theory, finite element analysis, valence bands
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Citation
Lehtovaara, Lauri & Havu, Ville & Puska, Martti J. 2011. All-electron time-dependent density functional theory with finite elements: Time-propagation approach. The Journal of Chemical Physics. Volume 135, Issue 15. 154104/1-8. ISSN 1089-7690 (electronic). DOI: 10.1063/1.3651239.