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All-electron time-dependent density functional theory with finite elements: Time-propagation approach.
- Source :
- Journal of Chemical Physics; 10/21/2011, Vol. 135 Issue 15, p154104, 8p, 6 Graphs
- Publication Year :
- 2011
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 135
- Issue :
- 15
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 66715548
- Full Text :
- https://doi.org/10.1063/1.3651239