All-electron density functional theory and time-dependent density functional theory with high-order finite elements
Year: 2009
Type: article
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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3176508
Authors: Lauri Lehtovaara, Ville Havu, Martti Puska
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2124687335