Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the \texttt{x2dhf} program (Q6990571)
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scientific article; zbMATH DE number 8033662
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| English | Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the \texttt{x2dhf} program |
scientific article; zbMATH DE number 8033662 |
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Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the \texttt{x2dhf} program (English)
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29 April 2025
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Schrödinger equation of one-electron atomic and diatomic systems
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restricted open-shell Hartree-Fock method
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atoms
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diatomic molecules
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density functional theory
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exchange-correlation
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fully numerical solution
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local density approximations
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generalized gradient approximations
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Hooke's atom with exchange-correlation functionals
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superposition of atomic potentials
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Gauss and Fermi nuclear charge distributions
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finite-field method
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prolate spheroidal coordinates
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eighth order discretization
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(multi-colour) successive overrelaxation
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parallelisation via OpenMP
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parallelisation via portable operating system interface threads (pthreads)
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