Electronic Structure of Strongly Correlated Systems Emerging from Combining Path-Integral Renormalization Group with Density Functional Approach

Phys. Rev. Lett. 95, 176405 (2005) 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. Thus obtained low-energy Hamiltonian is solved by the path-integral renormalization-group method, where spatial and dynamical fluctuations are fully considered. An application to Sr$_2$VO$_4$ shows that the scheme is powerful in agreement with experimental results. It further predicts a nontrivial orbital-stripe order.