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

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Derivative discontinuity! On integer occupation numbers, the xc-potentialjumps.! Local and semilocal xc-functionals do not have thisproperty.! OEP-EXX, KLI, GLLB and GLLB-SC have thispropertyxc =lim!0v xc (r)| N+lim!0v xc (r)| N,! This contributes to quasiparticle band gapE QP = I A = E KS + xc
Results for GLLB-SCCastelli et. al., Energy Environ. Sci., 2012, 5, 5814
Page 1: Bandgaps and speedSpin-Polarized GL
Page 4: Model potentials! All xc-potentials
Page 7: Common model potentials✏ i , ⌧!
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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