High-order finite element method for atomic structure calculations

DOI10.1016/J.CPC.2023.109051MaRDI QIDQ6124635zbMATH OpenOpenAlexFDO

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

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 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)

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.

Recommendations

• \texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations
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• On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation
• Finite-element methods in electronic-structure theory

Cites work

• A B-spline Galerkin method for the Dirac equation
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• Electronic Structure
• Finite element method for solving the Dirac eigenvalue problem with linear basis functions
• Stabilized finite element method for the radial Dirac equation
• Variation and series approach to the Thomas-Fermi equation
• \texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations

Cited in

(1)

• Spectral scheme for atomic structure calculations in density functional theory

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