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)
DMFT self-consistency cycleG(ω) = 1V BZ∫BZG 0 = (G −1 + Σ) −1d 3 k [ ω1 + µ1 − ɛ(k) − Σ(ω)] −1Solve AIM defined by G 0 ⇒ GΣ new = (G 0 ) −1 − G −1Iterate with Σ=Σ new until ||Σ − Σ new || < ε
DMFT self-consistency cycleG(ω) = 1V BZ∫BZG 0 = (G −1 + Σ) −1d 3 k [ ω1 + µ1 − ɛ(k) − Σ(ω)] −1Solve AIM defined by G 0 ⇒ GΣ new = (G 0 ) −1 − G −1Iterate with Σ=Σ new until ||Σ − Σ new || < ε21 3DMFTσlΣ (ω)oo
- 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
- Page 12 and 13: LDA+DMFTSolveĤ by dynamical mean f
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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 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
- Page 51 and 52: Numerical results - spectrumSpectru
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- Page 57 and 58: Numerical results - spectrumSpectru
- Page 59 and 60: Numerical results - spectrumSpectru
- Page 61 and 62: Numerical results - spectrumSpectru
- Page 63 and 64: Phase diagramDMFT(NRG) Bulla, Costi
- Page 65 and 66: LDA+DMFT for (V 0.962 Cr 0.038 ) 2
<strong>DMFT</strong> self-consistency cycleG(ω) = 1V BZ∫BZG 0 = (G −1 + Σ) −1d 3 k [ ω1 + µ1 − ɛ(k) − Σ(ω)] −1Solve AIM defined by G 0 ⇒ GΣ new = (G 0 ) −1 − G −1Iterate <strong>with</strong> Σ=Σ new until ||Σ − Σ new || < ε21 3<strong>DMFT</strong>σlΣ (ω)oo
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