title: Electronic structure of strongly correlated systems emerging from combining path-integral renormalization group with the density-functional approach.
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.
authors.affiliation: Institute for Solid State Physics, University of Tokyo, Kashiwanoha, Kashiwa, Chiba, 277-8581, Japan.
authors.forename: Yoshiki
authors.initials: Y
authors.lastname: Imai
authors.forename: Igor
authors.initials: I
authors.lastname: Solovyev
authors.forename: Masatoshi
authors.initials: M
authors.lastname: Imada