Basis set calculations of heavy atoms
arXiv:2312.07782 · doi:10.3390/atoms12010003
Abstract
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce computational costs and increase final accuracy. Here we suggest a simple differential ansatz to form virtual orbitals from the Dirac-Fock orbitals of the core and valence electrons. We use basis sets with such orbitals to calculate different properties in Cs including hyperfine structure constants and QED corrections to the valence energies and to the E1 transition amplitudes.
References in corpus (15)
- Dual kinetic balance approach to basis set expansions for the Dirac equation
- The radiative potential method for calculations of QED radiative corrections to energy levels and electromagnetic amplitudes in many-electron atoms
- Model operator approach to the Lamb shift calculations in relativistic many-electron atoms
- Development of a configuration-interaction + all-order method for atomic calculations
- AMBiT: A program for high-precision relativistic atomic structure calculations
- On the use of the approximation in atomic calculations
- Atomic many-body effects and Lamb shifts in alkali metals
- QED radiative corrections and many-body effects in atoms: vacuum polarization and binding energy shifts in alkali metals
- Radiative Corrections to One-Photon Decays of Hydrogenic Ions
- Interelectronic-interaction effect on the transition probability in high-Z He-like ions
- Calculation of Radiative Corrections to E1 matrix elements in the Neutral Alkalis
- QED calculation of transition probabilities in two-electron ions
- Precision theoretical determination of electric-dipole matrix elements in atomic cesium
- Electric dipole transition amplitudes for atoms and ions with one valence electron
- QED radiative corrections to electric dipole amplitudes in heavy atoms