All-electron time-dependent density functional theory with finite elements: Time-propagation approach
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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8
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Journal of Chemical Physics, Volume 135, issue 15, pp. 1-8
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
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Lehtovaara, L, Havu, V & Puska, M 2011, 'All-electron time-dependent density functional theory with finite elements: Time-propagation approach', Journal of Chemical Physics, vol. 135, no. 15, 154104, pp. 1-8. https://doi.org/10.1063/1.3651239