Solution of atomic orbitals in an interpolating wavelet basis

T Höynälänmaa, TT Rantala, K Ruotsalainen

    Research output: Contribution to journalArticleScientificpeer-review

    3 Citations (Scopus)

    Abstract

    The Schrödinger equation of hydrogenic atoms and the Hartree-Fock equations of some many-electron atoms are solved using interpolating wavelets as basis functions. The nonstandard operator form is used to compute operators in basis sets including multiple resolution levels. We introduce an algorithm for converting matrices from nonstandard operator form to standard operator form. We also consider the different components of the Hamiltonian and Fock operators separately and derive analytic formulas for their evaluation. Extension to many-electron atoms is done within the Hartree-Fock formalism. Convergence of atomic parameters such as orbital eigenvalues with respect to the number of resolution levels is inspected numerically for hydrogenlike atoms (ions) and some light many-electron atoms (helium, lithium, beryllium, neon, sodium, magnesium, and argon).

    Translated title of the contributionSolution of atomic orbitals in an interpolating wavelet basis
    Original languageEnglish
    Article number066701
    Number of pages13
    JournalPhysical Review E : Statistical, Nonlinear, and Soft Matter Physics
    Volume70
    Issue number6
    DOIs
    Publication statusPublished - Dec 2004
    Publication typeA1 Journal article-refereed

    Keywords

    • ELECTRONIC-STRUCTURE CALCULATIONS
    • PARTIAL-DIFFERENTIAL EQUATIONS
    • SCHRODINGER-EQUATION
    • NUMERICAL-SOLUTION
    • BASES
    • COMPUTATION
    • INTEGRALS

    Publication forum classification

    • No publication forum level

    ASJC Scopus subject areas

    • Statistical and Nonlinear Physics
    • Statistics and Probability
    • Condensed Matter Physics

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