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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Comparison to experiment – metallic V 2 O 3kh, Keller, Eyert, Vollhardt, Anisimov PRL’01 &PRB’04Photoemission spectrumX-ray absorption spectrumLDA+<strong>DMFT</strong>, T=300KLDAMo et al. ’02, T=175KLDA+<strong>DMFT</strong>, T=300KLDAMueller et al. ’97, T=300Ka 1g+e gπe gσa 1ge gπ-3 -2 -1 00 2 4 6Energy (eV)— LDA+<strong>DMFT</strong> – 300 K, broadened <strong>with</strong> experimental resolutionGood agreement <strong>with</strong> experiment above and below Fermienergy.