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

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Organic molecule! 250 atom graphene nano flake, LCAO-RT-TDDFT(dzp) vs. GRID-RT-TDDFT! 50x speed up, essential properties identical,quantitative differences.! 250 atoms with dzp is plausible with just singleprocessor!! In Au55 cluster, the speedup even larger
140120Absorption spectrum of graphene flakereal space gridLCAO basis dzp100806040200−200 5 10 15 20 25 30eV
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 and 14: Magnetic moments! Improves local ma
Page 15 and 16: Optical Properties of MetalClusters
Page 17: Basis set issues! Good TD-DFT respo
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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