- Conference date: 29 September–4 October 2009
- Location: Rhodes, Greece
Recent progress in the development of lanthanide and actinide relativistic energy-consistent ab initio pseudopotentials is reported. Lanthanide 4f-in-core and actinide 5f-in-core pseudopotentials form an efficient tool for quantum chemical ab initio and first-principles calculations on larger systems, whenever the detailed electronic structure of the f shell is not of primary interest. The reliability of the 4f-in-core approximation is demonstrated for molecular lanthanide trihalides by comparison of calculated structural data with recommended experimental values. Due to the scarceness of experimental reference data the calibration of the 5f-in-core approximation is performed with respect to results from other more rigorous calculations. Lanthanide 4f-in-valence and actinide 5f-in-valence pseudopotentials allow the study of individual electronic states arising from a given f occupancy in a system. Recent progress to develop highly accurate small-core pseudopotentials which model all-electron calculations using the Dirac-Coulomb-Breit Hamiltonian is summarized and first applications are outlined.
MOST READ THIS MONTH
MOST CITED THIS MONTH
Article metrics loading...