Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations
نویسندگان
چکیده
منابع مشابه
Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations
We investigate possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods through the use of machine learning (ML) models for the parameters. For a given class of compounds, ML techniques require sufficiently large training sets to develop ML models that can be used for adapting SQC parameters to reflect changes in molecular composition and geometry. The ML-SQC appro...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2011
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/23/4/045501