All-electron density functional theory and time-dependent density functional theory with high-order finite elements
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© 2009 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the authors and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics, Volume 131, Issue 5 and may be found at http://scitation.aip.org/content/aip/journal/jcp/131/5/10.1063/1.3176508.
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2009
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Language
en
Pages
054103/1-10
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The Journal of Chemical Physics, Volume 131, Issue 5
Abstract
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite-element bases. Our mesh generation scheme, in which structured atomic meshes are merged to an unstructured molecular mesh, allows a highly nonuniform discretization of the space. Thus it is possible to represent the core and valence states using the same discretization scheme, i.e., no pseudopotentials or similar treatments are required. The nonuniform discretization also allows the use of large simulation cells, and therefore avoids any boundary effects.Description
Keywords
density functional theory, time-dependent density functional theory, finite element method
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Citation
Lehtovaara, Lauri & Havu, Ville & Puska, Martti J. 2009. All-electron density functional theory and time-dependent density functional theory with high-order finite elements. The Journal of Chemical Physics. Volume 131, Issue 5. 054103/1-10. ISSN 1089-7690 (electronic). DOI: 10.1063/1.3176508.