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  • Title: Electronic structure of strongly correlated systems emerging from combining path-integral renormalization group with the density-functional approach.
    Author: Imai Y, Solovyev I, Imada M.
    Journal: Phys Rev Lett; 2005 Oct 21; 95(17):176405. PubMed ID: 16383845.
    Abstract:
    A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is constructed by a downfolding procedure using combinations of the constrained-LDA and the GW method. The obtained low-energy Hamiltonian is solved by the path-integral renormalization-group method, where spatial and dynamical fluctuations are fully considered. An application to Sr2VO4 shows that the scheme is powerful in agreement with experimental results. It further predicts a nontrivial orbital-stripe order.
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