Ligand-field density-functional theory

The determination of the electronic structure of lanthanide-doped materials and the prediction of the optical properties are not trivial tasks. The standard ligand field models lack predictive power and undergoes parametric uncertainty at low symmetry, while customary computation methods, such as DFT, cannot be used in a routine manner for ligand field on lanthanide accounts. The ligand field density functional theory (LFDFT) algorithm23-30 consists of a customized conduct of nonempirical DFT calculations, extracting reliable parameters that can be used in further numeric experiments, relevant for the prediction in luminescent materials science.31 These series of parameters, which have to be determined in order to analyze the problem of two-open-shell 4f and 5d electrons in lanthanide materials, are as follows. 

LFDT Ligand-field density functional theory... 

Gazquez JL (1993) Hardness and Softness in Density Functional Theory. 80 27-44 Gerloch M, Harding JH, Woolley RG (1981) The Context and Application of Ligand Field Theory. 46 1-46... 

Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory A First-Principles Account of the 4f7-4f65d1 Luminescence of CsMgBr3 Eu2+... 

Anitha S, Rao KSJ (2003) The Complexity of Aluminium-DNA Interactions Relevance to Alzheimer s and Other Neurological Diseases 104 79-98 Anthon C, Bendix J, Schaffer CE (2004) Elucidation of Ligand-Field Theory. Reformulation and Revival by Density Functional Theory 107 207-302 Aramburu JA, see Moreno M (2003) 106 127-152... 

Schaffer CE (2003) Axel Christian Klixbull Jorgensen (1931-2001) 106 1-5 Schaffer CE (2004) Ligand-Field Theory, Reformulated and Revived by Density Functional Theory 107 207-301... 

Elucidation of Ligand-Field Theory. Reformulation and Revival by Density Functional Theory C. Anthon J. Bendix C. E. Schaffer... 

L. Bernasconi and M. Sprik (2005) Time-dependent density functional theory description of on-site electron repulsion and ligand field effects in the optical spectrum of hexa-aquoruthenium(H) in solution. J. Phys. Chem. B 109,... 

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