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