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

@article{Lehtovaara2009AllelectronDF,
  title={All-electron density functional theory and time-dependent density functional theory with high-order finite elements.},
  author={Lauri Lehtovaara and Ville Havu and Martti J Puska},
  journal={The Journal of chemical physics},
  year={2009},
  volume={131 5},
  pages={054103}
}
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… CONTINUE READING

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