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 contribution | Solution of atomic orbitals in an interpolating wavelet basis |
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Original language | English |
Article number | 066701 |
Number of pages | 13 |
Journal | Physical Review E : Statistical, Nonlinear, and Soft Matter Physics |
Volume | 70 |
Issue number | 6 |
DOIs | |
Publication status | Published - Dec 2004 |
Publication type | A1 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