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

Yoshiki Imai·Igor V. Solovyev·Masatoshi Imada
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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. 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.

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Yoshiki Imai, Igor V. Solovyev, Masatoshi Imada. 2005-03-11. Electronic Structure of Strongly Correlated Systems Emerging from Combining Path-Integral Renormalization Group with Density Functional Approach. https://doi.org/10.1103/physrevlett.95.176405

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