| Автор | Markus Reiher |
| Автор | Juergen Hinze |
| Дата выпуска | 1999-12-14 |
| dc.description | The self-consistent treatment of the Breit interaction in fully numerical atomic structure calculations is cumbersome due to the computationally demanding evaluation of two-electron integrals as they occur in the original formulation (Grant I P and Pyper N C 1976 J. Phys. B: At. Mol. Phys. 9 761). We present a reformulation of the frequency-independent Breit interaction operator in spherical coordinates and derive the corresponding matrix elements over spinors. With this formulation it becomes possible to compute the matrix elements of the Breit interaction efficiently and analogously to those of the Coulomb interaction: i.e., by determining the corresponding interaction potential functions using Poisson equations. The derived formulae will equally simplify computations using either basis sets or a numerical representation of the orbitals such that the Breit interaction can be included effectively in CI and SCF calculations for atoms and molecules. Of course, the computation of the Breit contribution to the total electronic energy as a first-order perturbation correction is also simplified. Furthermore, the frequency-dependent Breit interaction could be treated analogously. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock and MCSCF calculations of atomic structures: I. Theoretical considerations |
| Тип | paper |
| DOI | 10.1088/0953-4075/32/23/306 |
| Electronic ISSN | 1361-6455 |
| Print ISSN | 0953-4075 |
| Журнал | Journal of Physics B: Atomic, Molecular and Optical Physics |
| Том | 32 |
| Первая страница | 5489 |
| Последняя страница | 5505 |
| Аффилиация | Markus Reiher; Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Postfach 10 01 31, D-33501 Bielefeld, Germany |
| Аффилиация | Juergen Hinze; Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Postfach 10 01 31, D-33501 Bielefeld, Germany |
| Выпуск | 23 |
