All-electron time-dependent density functional theory with finite elements: time-propagation approach |
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Authors: | Lehtovaara Lauri Havu Ville Puska Martti |
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Institution: | Department of Applied Physics, Aalto University, P.O. Box 11100, FI-00076 Aalto, Finland. lauri.lehtovaara@iki.fi |
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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. |
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