Daubechies wavelets for high performance electronic structure calculations: the BigDFT project

DOI10.1016/J.CRME.2010.12.003zbMath1221.82009OpenAlexW2107379699MaRDI QIDQ553221

Jean-François Méhaut, Luigi Genovese, Matthieu Ospici, Thierry Deutsch, Stefan Goedecker, Brice Videau

Publication date: 26 July 2011

Published in: Comptes Rendus. Mécanique. Académie des Sciences, Paris (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.crme.2010.12.003

zbMATH Keywords

density functional theoryDaubechies waveletsBigDFTDFT codessoftware package \texttt{ABINIT}

Mathematics Subject Classification ID

Numerical methods for wavelets (65T60) Parallel numerical computation (65Y05)

Related Items (7)

Higher-order adaptive finite-element methods for Kohn-Sham density functional theory ⋮ DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization ⋮ A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron KohnSham Model ⋮ Fast and accurate 3D tensor calculation of the Fock operator in a general basis ⋮ Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods ⋮ Feast Eigensolver for Non-Hermitian Problems ⋮ On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation

Uses Software

• ABINIT
• BigDFT
• Unnamed Item

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