IV) Materials calculations with dynamical mean field theory (DMFT)
IV) Materials calculations with dynamical mean field theory (DMFT) IV) Materials calculations with dynamical mean field theory (DMFT)
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10.07.2015
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LDA+DMFTSolveĤ by dynamical mean field theory(Anisimov et al.’97)UUUΣ Σ ΣDMFTUUUΣUΣUUUΣΣΣmaterial specific lattice problem ĤAnderson impurity model + Dyson equation(Metzner, Vollhardt’89; Georges, Kotliar’92)Spectral density functional theory: E[ρ, G ii (ω)]Savrasov, Kotliar’01
LDA+DMFT many body physicsLDA LDA+DMFT LDA+U ∗0 U/W ∞U: local Coulomb interaction, W : LDA bandwidth
- Page 1 and 2: IV) Materials calculations withdyna
- Page 3 and 4: Ab-initio electronic Hamiltonian(no
- Page 5 and 6: Ab-initio electronic Hamiltonian(no
- Page 8 and 9: Ab-initio electronic Hamiltonian(no
- Page 10 and 11: LDA+UAnisimov et al.’91LDA+U: Sol
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- Page 23 and 24: LDA+DMFT — overviewMetzner, Vollh
- Page 25 and 26: Dynamical mean field theory (DMFT)d
- Page 27 and 28: Dynamical mean field theory (DMFT)d
- Page 29 and 30: Dynamical mean field theory (DMFT)d
- Page 31 and 32: First something easier......Weiss m
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- Page 35 and 36: First something easier......Weiss m
- Page 37 and 38: DMFT self-consistency cycleG(ω) =
- Page 39 and 40: DMFT self-consistency cycleG(ω) =
- Page 41 and 42: Experimental motivation — (Cr x V
- Page 43 and 44: Experimental motivation — (Cr x V
- Page 45 and 46: One-band Hubbard modelĤ = − t∗
- Page 47 and 48: Numerical results - spectrumSpectru
- Page 49 and 50: Numerical results - spectrumSpectru
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- Page 57 and 58: Numerical results - spectrumSpectru
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- Page 61 and 62: Numerical results - spectrumSpectru
LDA+<strong>DMFT</strong> many body physicsLDA LDA+<strong>DMFT</strong> LDA+U ∗0 U/W ∞U: local Coulomb interaction, W : LDA bandwidth
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