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 language | English |
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Article number | 154104 |
Pages (from-to) | 1-8 |
Number of pages | 8 |
Journal | Journal of Chemical Physics |
Volume | 135 |
Issue number | 15 |
DOIs | |
Publication status | Published - 2011 |
MoE publication type | A1 Journal article-refereed |
Keywords
- core levels
- density functional theory
- finite element analysis
- valence bands