Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
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Publication:2246291
DOI10.1016/j.cma.2021.114094OpenAlexW3198284645MaRDI QIDQ2246291
Publication date: 16 November 2021
Published in: Computer Methods in Applied Mechanics and Engineering (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.cma.2021.114094
isogeometric analysisKohn-Sham density functional theoryhigher-order finite element methodsgeneralized eigenvalue problemsnonlocal pseudopotentials
Related Items (3)
Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory ⋮ Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations ⋮ A novel tetrahedral spectral element method for Kohn-Sham model
Uses Software
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