Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the \texttt{x2dhf} program

DOI10.1016/J.CPC.2025.109576MaRDI QIDQ6990571zbMATH OpenFDO

Authors Jacek Kobus, Susi Lehtola

Publication date 29 April 2025

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

Full work available at URL https://doi.org/10.1016/J.CPC.2025.109576

zbMATH Keywords

(multi-colour) successive overrelaxationatomsdensity functional theorydiatomic moleculeseighth order discretizationexchange-correlationfinite-field methodfully numerical solutionGauss and Fermi nuclear charge distributionsgeneralized gradient approximationsHooke's atom with exchange-correlation functionalslocal density approximationsparallelisation via OpenMPparallelisation via portable operating system interface threads (pthreads)prolate spheroidal coordinatesrestricted open-shell Hartree-Fock methodSchrödinger equation of one-electron atomic and diatomic systemssuperposition of atomic potentials

Mathematics Subject Classification ID

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

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