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

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

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

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Organic molecule! 250 atom graphene nano flake, <strong>LCAO</strong>-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

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Organic molecule! 250 atom graphene nano flake, <strong>LCAO</strong>-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 flake<strong>real</strong> space grid<strong>LCAO</strong> 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