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Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f–d transitions by density functional theory

Ramanantoanina, Harry ; Sahnoun, Mohammed ; Barbiero, Andrea ; Ferbinteanu, Marilena ; Cimpoesu, Fanica

In: Physical Chemistry Chemical Physics, 2015, vol. 17, no. 28, p. 18547–18557

Ligand field density functional theory (LFDFT) is a methodology consisting of non-standard handling of DFT calculations and post-computation analysis, emulating the ligand field parameters in a non-empirical way. Recently, the procedure was extended for two-open-shell systems, with relevance for inter-shell transitions in lanthanides, of utmost importance in understanding the optical and magnetic...