High-order finite element method for atomic structure calculations

DOI10.1016/J.CPC.2023.109051arXiv2307.05856OpenAlexW4389778506MaRDI QIDQ6124635FDOQ6124635

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

Publication date: 28 March 2024

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

Abstract: We introduce featom, an open source code that implements a high-order finite element solver for the radial Schr"odinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and the convergence can be systematically controlled by increasing the number of, or polynomial order of the finite element basis functions. The Dirac equation is solved using a squared Hamiltonian approach to eliminate spurious states. To address the slow convergence of the $kappa=pm1$ states due to divergent derivatives at the origin, we incorporate known asymptotic forms into the solutions. We achieve a high level of accuracy ($10^{-8}$ Hartree) for total energies and eigenvalues of heavy atoms such as uranium in both Schr"odinger and Dirac Kohn-Sham solutions. We provide detailed convergence studies and computational parameters required to attain commonly required accuracies. Finally, we compare our results with known analytic results as well as the results of other methods. In particular, we calculate benchmark results for atomic numbers ($Z$) from 1 to 92, verifying current benchmarks. We demonstrate significant speedup compared to the state-of-the-art shooting solver dftatom. An efficient, modular Fortran 2008 implementation, is provided under an open source, permissive license, including examples, tests, and wrappers to interface to other languages; wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.

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

zbMATH Keywords

finite element methodDirac equationdensity functional theoryelectronic structureatomic structureKohn-Sham equationsSchrödinger equationFortran 2008

Mathematics Subject Classification ID

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

Cites Work

• \texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations
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• Finite element method for solving the Dirac eigenvalue problem with linear basis functions

Cited In (1)

• Spectral scheme for atomic structure calculations in density functional theory

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