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SUMMARY:Structural Parametrisation of Lanthanide-Based Single-Molecule Mag
 nets for Room Temperature Quantum Computing - David Izuogu\, University of
  Cambridge
DTSTART:20181107T141500Z
DTEND:20181107T143500Z
UID:TALK109675@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Quantum computers (QC) which require data to be encoded into q
 ubits (\nΨ=𝛼∣∣0⟩+𝛽∣∣1⟩\n) as opposed to bits (0 or 1) n
 ow holds a revolutionary promise to increase storage density\, processing 
 speed\, and computational efficiency to meet up with future computational 
 demands. However\, the development of quantum computers at the moment is l
 imited to extremely low temperatures where existing materials can show suc
 h quantum phenomena as qubits. There is the need\, therefore\, to find the
  best way to extend this behaviour to temperatures for practical applicati
 ons. Of prime candidate in the development of quantum computers are single
 -molecule magnets (SMMs). In the present study\, multi-reference ab initio
  computational methods like the complete active space self-consistence fie
 ld (CASSCF) was used to model\, elucidate and parametrise factors necessar
 y to enhance SMM behaviour in lanthanide-based compounds.   \nThe effect o
 f aromatic substituents and chelation on f-orbital splitting as well as th
 e spin transitions were rationalised and by extension comment on their imp
 lication to the realisation of single-molecule magnets (SMMs) in materials
 .  
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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