Highly Influenced

# 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} }

- Published 2009 in The Journal of chemical physics
DOI: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… CONTINUE READING