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All-electron density functional theory and time-dependent density functional theory with high-order finite elements
2009
Journal of Chemical Physics
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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
doi:10.1063/1.3176508
pmid:19673547
fatcat:cgmmhlqsurfxnfgqwecm2klcle