Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Research › peer-review
The Generalized Relativistic Effective Core Potential (GRECP) method is described, which allows to simulate Breit interaction and finite nuclear models by an economic way with high accuracy. The corresponding GRECPs for the uranium, plutonium, eka-mercury (E112), eka-thallium (E113) and eka-lead (E114) atoms are generated. The accuracy of these GRECPs and of the RECPs of other groups is estimated in atomic numerical SCF calculations with Coulomb two-electron interactions and point nucleus as compared to the corresponding all-electron Hartree-Fock-Dirac-Breit calculations with the Fermi nuclear charge distribution. Different nuclear models and contributions of the Breit interaction between different shells are studied employing all-electron four-component methods.
| Original language | English |
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| Title of host publication | RECENT ADVANCES IN THE THEORY OF CHEMICAL AND PHYSICAL SYSTEMS |
| Editors | JP Julien, J Maruani, D Mayou, S Wilson, G DelgadoBarrio |
| Publisher | Springer Nature |
| Pages | 229-251 |
| Number of pages | 23 |
| ISBN (Print) | 1-4020-4527-1 |
| State | Published - 2006 |
| Event | European Workshop on Quantum Systems in Chemistry and Physics - Les Houches, Grenoble, France Duration: 25 Sep 2004 → 30 Sep 2004 Conference number: 9 https://sites.google.com/site/quantumsystems2/qscpworkshops/2004qscpworkshop (Ninth European Workshop on Quantum Systems in Chemistry and Physics) |
| Name | Progress in Theoretical Chemistry and Physics |
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| Publisher | SPRINGER |
| Volume | 15 |
| ISSN (Print) | 1567-7354 |
| Workshop | European Workshop on Quantum Systems in Chemistry and Physics |
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| Abbreviated title | QSCP-IX |
| Country/Territory | France |
| City | Grenoble |
| Period | 25/09/04 → 30/09/04 |
| Other | The programme of QSCP-IX accommodates a wide range of theoretical and computational methods for the study of quantum systems, including methodologies and applications to the various fields of physical chemistry and chemical physics: DMF: Density matrices and density functionals ECT: Electron correlation treatments: many-body methods and configuration interaction RFE: Relativistic formulations and effects VT: Valence theory; chemical bonding and bond breaking NM: Nuclear motion; vibronic effects, flexible molecules RT: Response theory; properties and spectra AMS: Atoms and molecules in strong electric and magnetic fields CD: Condensed matter; clusters and crystals; surfaces and interfaces MM: Molecular electronics; molecular materials RC2: Reactive collisions and chemical reactions CM: Computational chemistry, biochemistry and chemical physics |
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ID: 11885178