The interpretation and prediction of lanthanide single-ion magnets from<i>ab initio</i>electronic structure calculation: the capability and limit
Xiangxiang Wu, Jinfeng Li, Bing Yin
Abstract
A perspective on the limit and capability of the ab initio electronic structure study of lanthanide single-ion magnets is provided in this work. Both the qualitative and quantitative results that can be given by ab initio calculation are summarized.
Topics & Concepts
Ab initioLanthanideMagnetAb initio quantum chemistry methodsInterpretation (philosophy)Relaxation (psychology)Perspective (graphical)IonComputer scienceMaterials scienceChemistryStatistical physicsMoleculeArtificial intelligencePhysicsQuantum mechanicsPsychologyProgramming languageOrganic chemistrySocial psychologyMagnetism in coordination complexesLanthanide and Transition Metal ComplexesAdvanced NMR Techniques and Applications