Electronic structure of strongly correlated systems emerging from combining path-integral renormalization group with the density-functional approach

Yoshiki Imai, Igor 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. 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.

Original languageEnglish
Article number176405
JournalPhysical Review Letters
Volume95
Issue number17
DOIs
Publication statusPublished - 2005 Oct 21
Externally publishedYes

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ASJC Scopus subject areas

  • Physics and Astronomy(all)

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