All-electron time-dependent density functional theory with finite elements: time-propagation approach
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 int...
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| Published in | The Journal of chemical physics Vol. 135; no. 15; p. 154104 |
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| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
21.10.2011
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| Online Access | Get more information |
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| Summary: | 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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| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.3651239 |