63 citations · 203 across the 7 of their papers we have counts for
4 papers · 1 filter
Effective-Hamiltonian parameters for \emph{ab initio} energy-level calculations of SrCl:Yb and CsCaBr:Yb
A. J. Salkeld, M. F. Reid, J. -P. R. Wells +3
Calculated energy levels from recent \emph{ab initio} studies of the electronic structure of SrCl:Yb and CsCaBr:Yb are fitted with a semi-empirical "cryst…
4f and 5d levels of Ce3+ in D2 eightfold oxygen coordination
Luis Seijo, Zoila Barandiaran
The effects on the 4f and 5d levels of Ce3+ of its first coordination shell geometry in Ce-doped oxides with a D2 8-fold site, like garnets, are studied with embedded cluster, wave…
Prediction of pressure-induced red shift of f->d(t2g) excitations in Cs2NaYCl6:Ce(3+) and its connection with bond length shortening
Fernando Ruiperez, Luis Seijo, Zoila Barandiaran
Quantum chemical calculations including embedding, scalar relativistic, and dynamic electron correlation effects on Cs2NaYCl6:(CeCl6)3- embedded clusters predict: (i) red shifts of…
Parallel, linear-scaling building-block and embedding method based on localized orbitals and orbital-specific basis sets
Luis Seijo, Zoila Barandiaran
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consi…