There are two established methods for extending the crystal-field model for 4fN configurations. One is to add two-electron correlation crystal-field operators, the other is to extend the basis set to include more configurations. We consider the case of Pr3+ ions in LiYF4 and show, by projecting the configuration-interaction Hamiltonian into the 4f2 configuration, that in this case the two approaches give very similar results
The UV and VUV inter-configuration 4fN-4fN-15d spectra of rare-earth ions in insulators consist of b...
Auxiliary basis sets for use in density fitting second-order Møller−Plesset perturbation theory and ...
The ab initio methodology for the first-principle derivation of crystal-field (CF) parameters for la...
There are two established methods for extending the crystal-field model for 4fN configurations. One ...
The 4f2 electronic energy-level structures observed for Pr3+ in seven different crystalline host mat...
Standard formulations of the electronic energy-level Hamiltonian, applied to lanthanide systems, hav...
Inclusion of two-electron correlation-crystal-field (CCF) contributions to the model (energy-level) ...
The theory of one-electron crystal field parametrisation for optical spectra of rare-earth doped cry...
The effect of correlation on the spectra of lanthanide ions has been investigated using variational ...
The effect of correlation on the spectra of lanthanide ions has been investigated using variational ...
The flexibility of first-principles (ab initio) calculations with the SO-CASSCF (complete active spa...
Two types of correlations with experimental results are reported. For even-f-electron systems, a cen...
The UV and VUV inter-configuration 4fN-4fN-15d spectra of rare-earth ions in insulators consist of b...
Auxiliary basis sets for use in density fitting second-order Møller−Plesset perturbation theory and ...
The ab initio methodology for the first-principle derivation of crystal-field (CF) parameters for la...
There are two established methods for extending the crystal-field model for 4fN configurations. One ...
The 4f2 electronic energy-level structures observed for Pr3+ in seven different crystalline host mat...
Standard formulations of the electronic energy-level Hamiltonian, applied to lanthanide systems, hav...
Inclusion of two-electron correlation-crystal-field (CCF) contributions to the model (energy-level) ...
The theory of one-electron crystal field parametrisation for optical spectra of rare-earth doped cry...
The effect of correlation on the spectra of lanthanide ions has been investigated using variational ...
The effect of correlation on the spectra of lanthanide ions has been investigated using variational ...
The flexibility of first-principles (ab initio) calculations with the SO-CASSCF (complete active spa...
Two types of correlations with experimental results are reported. For even-f-electron systems, a cen...
The UV and VUV inter-configuration 4fN-4fN-15d spectra of rare-earth ions in insulators consist of b...
Auxiliary basis sets for use in density fitting second-order Møller−Plesset perturbation theory and ...
The ab initio methodology for the first-principle derivation of crystal-field (CF) parameters for la...