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| Title: | RELATIVISTIC DENSITY FUNCTIONAL CALCULATIONS FOR OPEN–SHELL SYSTEMS | |
| DOI No: | 10.1142/9789812701879_0003 | |
| Source: | CLUSTERS AND NANO-ASSEMBLIES (pp 19-23) | |
| Author(s): | S. VARGA
Department of Experimental Physics, Chalmers University of Technology and Göteborg University, SE-41296 Göteborg, Sweden A. ROSÉN Department of Experimental Physics, Chalmers University of Technology and Göteborg University, SE-41296 Göteborg, Sweden J. ANTON Fachbereich Naturwissenschaften, Abteilung Physik, Universität Kassel, D-34132 Kassel, Germany B. FRICKE Fachbereich Naturwissenschaften, Abteilung Physik, Universität Kassel, D-34132 Kassel, Germany |
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| Abstract: | We report on results of four–component moment-polarized relativistic density functional calculations for open shell systems. Especially, in this contribution we focus on atoms with open shells. The results obtained so far show, that atomic ground state energies can be calculated with good accuracy. Thus, more accurate binding energies for molecules and clusters can be estimated. | |
| Full Text: | View full text in PDF format (170KB) | |
| TOC: | Back to Table of Contents | |
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