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

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Conclusions for spinpolarized GLLB-SC! Doesn’t work as well as with spin-pairedsemiconductors.! The role of self interaction error should be checked(and more knowledge of connections betweenBecke-Johnsson and GLLB is required also)! Code Slater potential to GPAW/Code GLLB toOctopus/Code Becke-Roussel/Use with SIC etc.! Nevertheless, band gaps are improved on somesystems with still only the effort of GGA.
Optical Properties of MetalClusters! Optical properties important (used as markers)! Have strong absorption due to plasmon resonance! Problems: Large number of valence electrons (~10000),ab initio programs are at their limits.! Must use real time propagation.! Must use small basis sets.! This is implemented to gpaw branch lcaotddft. Resultsare promising, Au931 with 20000 orbitals was easy.
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 and 12: Spin polarized GLLB-SCwith Transiti
Page 13: Magnetic moments! Improves local ma
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

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