All-electron density functional theory and time-dependent density functional theory with high-order finite elements

Details All-electron density functional theory and time-dependent density functional theory with high-order finite elements All-electron density functional theory and time-dependent density functional theory with high-order finite elements

2009-02-13

arxiv.org/abs/0902.2306v2

J. Chem. Phys. 131, 054103 (2009)

Physics

Condensed Matter

Materials Science

11 pages, 9 figures; final (=published) version

Scientific paper

10.1063/1.3176508

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.

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