High-order finite element method for atomic structure calculations

DOI10.1016/j.cpc.2023.109051arXiv2307.05856OpenAlexW4389778506MaRDI QIDQ6124635

Ondřej Čertík, Gianmarco Manzini, Rohit Goswami, N. Sukumar, Jiří Vackář, John Ernest Pask, Isuru Fernando, Lee A. Collins

Publication date: 28 March 2024

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2307.05856

zbMATH Keywords

finite element methodSchrödinger equationDirac equationdensity functional theoryatomic structureelectronic structureKohn-Sham equationsFortran 2008

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

Cites Work

• DBSR\_HF: a B-spline Dirac-Hartree-Fock program
• A B-spline Galerkin method for the Dirac equation
• Application of the dual-kinetic-balance sets in the relativistic many-body problem of atomic structure
• Variation and series approach to the Thomas-Fermi equation
• A spectral element method for fluid dynamics: Laminar flow in a channel expansion
• Finite element method for solving the Dirac eigenvalue problem with linear basis functions
• \texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations
• Stabilized finite element method for the radial Dirac equation
• Electronic Structure

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