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)
LDA+DMFT — overviewMetzner, Vollhardt PRL’89 — simplifications in d = ∞Georges, Kotliar PRB’89 — DMFTAnisimov et al. EPJ’97 — first LDA+DMFT calculation, LaTiO 3simplified DMFT solverKH, Keller, Eyert, Vollhardt, Anisimov PRL’01 — Mott-Hubbard transition in V2O 3KH, McMahan, Scalettar PRL’01 — Volume collapse in CeLichtenstein, Katsnelson PRL’01 — Ferromagnetism in Fe and NiSavrasov, Kotliar, Abrahams Nature’01 — δ-Pu... ∼ 300 publications by now ...P. W. Anderson, The future lies ahead in “Recent progress in many-body theories” (WorldScientific, 2006):In theory, the big news is the DMFT which gives us a systematic way todeal with the major effects of strong correlations. After nearly 50 years,we are finally able to understand the Mott transition, for instance, at leastin three dimensions, and to model the Kondo volume collapse in cerium.
Dynamical mean field theory (DMFT)d dimensional quantum system ≡ d + 1 (+time) dimensional classical system
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- Page 3 and 4: Ab-initio electronic Hamiltonian(no
- Page 5 and 6: Ab-initio electronic Hamiltonian(no
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- Page 10 and 11: LDA+UAnisimov et al.’91LDA+U: Sol
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- Page 23: LDA+DMFT — overviewMetzner, Vollh
- 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 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
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- 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
Dynamical <strong>mean</strong> <strong>field</strong> <strong>theory</strong> (<strong>DMFT</strong>)d dimensional quantum system ≡ d + 1 (+time) dimensional classical system
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