Spin-Polarized GLLB-SC potential and efficient real time LCAO ...

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ComparisonPROS• Avoid OEP equations, when E xc is orbitaldependent ! huge speed up.• Still good properties of orbital dependentfunctionals• Finite xc ! good band gaps• 1/r asymptotic behaviour ! good{✏ i }• Almost “Accuracy of GW with speed of GGA”! can be used to screen promisingmaterials for further study (see et. al.)CONS• Lose total energy! No geometry orenergetics• Depending on v xc maylose size consistency.• Relatively rare (at themoment) ! PBE is wellstudied in 10000s ofpublications, less in knownabout model potential
Spin polarized GLLB-SCwith Transition Metal Oxides! LDA/GGA are known to fail with stronly correlatedtransition metal oxides! More accurate treatment of exchange (e.g. EXX)seem to improve description! We use spin-polarized extension to GLLB-SCpotential for study.! Also some ferromagnetics and single half-metal
Page 1: Bandgaps and speedSpin-Polarized GL
Page 4: Model potentials! All xc-potentials
Page 7 and 8: Common model potentials✏ i , ⌧!
Page 9: Results for GLLB-SCCastelli et. al.
Page 13 and 14: Magnetic moments! Improves local ma
Page 15 and 16: Optical Properties of MetalClusters
Page 17 and 18: Basis set issues! Good TD-DFT respo
Page 19 and 20: 140120Absorption spectrum of graphe
Page 21 and 22: References! PBE relaxed 55-atom AuA
Page 23 and 24: 200+ALDA absorption spectrum for Au
Page 25: Further questions to: mikael.kuisma

Spin-Polarized GLLB-SC potential and efficient real time LCAO ...

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