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

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Spin Polarized band gapsfor transition metal oxides! In predicting the semiconducting state GLLB-SCperforms as badly as LDA: CoO and FeO metallic.! MnO and NiO improved.! Self-interaction error? Could improving thescreening part of GLLB help.PBEsol GLLB GLLBSC exp.MnO 0.65 4.02 3.52 3.9NiO 0.66 2.95 2.89 4.0CoO 0.00 0.00 0.00 2.5FeO 0.10 0.09 0.00 2.4
Magnetic moments! Improves local magnetic moments forantiferromagnetic metal oxides! Co2FeSi also is improved. DOS of minority spin issplit to two parts as with LDA+U. (however, stillmetallic, not semi-metallic).! Overestimates the magnetic moment offerromagnetic metalsCo2FeSi Fe Co Ni MnO FeO CoO NiOLDA 5.02 2.17 1.59 0.61PBEsol 5.29 2.02 1.62 0.65 4.29 3.43 2.41 1.33GLLB 6.06 N/A N/A 0.78 4.71 3.81 2.76 1.65GLLBSC 6.17 3.08 2.01 0.83 4.61 3.82 2.77 1.67exp 6 2.22 1.7 0.7 4.6-4.8 4.2 3.4-4.0 1.6-1.9
Page 1: Bandgaps and speedSpin-Polarized GL
Page 4: Model potentials! All xc-potentials
Page 7 and 8: Common model potentials✏ i , ⌧!
Page 9 and 10: Results for GLLB-SCCastelli et. al.
Page 11: Spin polarized GLLB-SCwith Transiti
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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