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Media type:
E-Article
Title:
All-electron time-dependent density functional theory with finite elements: Time-propagation approach
Contributor:
Lehtovaara, Lauri;
Havu, Ville;
Puska, Martti
Published:
AIP Publishing, 2011
Published in:
The Journal of Chemical Physics, 135 (2011) 15
Language:
English
DOI:
10.1063/1.3651239
ISSN:
0021-9606;
1089-7690
Origination:
Footnote:
Description:
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 (\documentclass[12pt]{minimal}\begin{document}$\text{i}$\end{document}i) a preconditioner for the propagation equation, (\documentclass[12pt]{minimal}\begin{document}$\text{ii}$\end{document}ii) a stable way to implement absorbing boundary conditions, and (\documentclass[12pt]{minimal}\begin{document}$\text{iii}$\end{document}iii) a new kind of absorbing boundary condition inspired by perfectly matched layers.