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

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Response potential! In OEP: Correct.V resp, (r) =Zdr 0 Zdr 00 X 0 00n 0(r 0 )n 00(r 00 ) g 0 (r0 ,r 00 )n (r)|r 0 r 00 |! In GLLB Bapproximated asw iv resp (r) = X i! In Becke-Johnssonv resp (r) =K| i (r)| 2w i , w GLLB pi = K g ✏f ✏ in(r)r⌧ = X ⌧|r i | 2n(r) , i
Common model potentials✏ i , ⌧! What if one would use both?! Is screening potential of GLLB sufficient? Whatabout V s (r)+Vresp GLLB (r) or V BR (r)+VrespGLLB (r) .Potential v scr (r) v resp (r) incgredientsOEP-EXX V s (r) exact ✏ i , ✏ a , i , aKLI V s (r)Pi wKLI i | i |/n iLHF V s (r)Pij wLHF ij ⇤ i j /n iGLLB 2✏ B88 (r)Pi wGLLB i | i |/n ✏ i , iGLLB-SC 2✏ PBEsol (r) vrespGLLBBecke-Roussel v BR (r) - r 2 , ⌧Becke-Johnson v BR (r) K p ⌧/n r 2 , ⌧Tran-Blaha v BR (r) (Ka bC) p ⌧/n r 2 , ⌧
Page 1: Bandgaps and speedSpin-Polarized GL
Page 4: Model potentials! All xc-potentials
Page 9 and 10: Results for GLLB-SCCastelli et. al.
Page 11 and 12: Spin polarized GLLB-SCwith Transiti
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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