Electronic Structure of Strongly Correlated Systems Emerging from Combining Path-Integral Renormalization Group with 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. 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.

5 pages including 4 figures

References in corpus (13)

• The GW method
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Cellular Dynamical Mean Field Approach to Strongly Correlated Systems
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• The Dynamical Cluster Approximation: Non-Local Dynamics of Correlated Electron Systems
• Mott-Hubbard Metal-Insulator Transition in Paramagnetic V_2O_3: a LDA+DMFT(QMC) Study
• Screening of Coulomb interactions in transition metals
• Path-Integral Renormalization Group Method for Numerical Study on Ground States of Strongly Correlated Electronic Systems
• Electronic structure of the MO oxides (M=Mg, Ca, Ti, V) in the GW approximation
• Path-Integral Renormalization Group Method for Numerical Study of Strongly Correlated Electron Systems
• Quantum-number projection in the path-integral renormalization group method
• Lattice Distortion and Magnetic Ground State of YTiO${}_3$ and LaTiO${}_3$
• Electronic Structure of Transition Metals Fe, Ni and Cu in the GW Approximation

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