LDA+Gutzwiller Method for Correlated Electron Systems

Abstract

Combining the density functional theory (DFT) and the Gutzwiller variational approach, a LDA+Gutzwiller method is developed to treat the correlated electron systems from {\it ab-initio}. All variational parameters are self-consistently determined from total energy minimization. The method is computationally cheaper, yet the quasi-particle spectrum is well described through kinetic energy renormalization. It can be applied equally to the systems from weakly correlated metals to strongly correlated insulators. The calculated results for SrVO${}_3$, Fe, Ni and NiO, show dramatic improvement over LDA and LDA+U.

4 pages, 3 figures, 1 table

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Cited by in corpus (33)

• LDA+Gutzwiller Method for Correlated Electron Systems: Formalism and Its Applications
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• Phase Diagram of Na${}_x$CoO${}_2$ Studied by Gutzwiller Density Functional Theory
• Half-metallic Surface States and Topological Superconductivity in NaCoO${}_2$ from first principles
• Realistic modeling of the electronic structure and the effect of correlations for Sn/Si(111) and Sn/Ge(111) surfaces
• A comparative study of the electronic and magnetic properties of BaFe_2As_2 and BaMn_2As_2 using the Gutzwiller approximation
• Orbital Dependent Electronic Masses in Ce Heavy Fermion Materials studied via Gutzwiller Density Functional Theory
• Spin-orbit coupling in ferromagnetic Nickel
• Critical role of electronic correlations in determining crystal structure of transition metal compounds
• Gutzwiller Density Functional Theory: a formal derivation and application to ferromagnetic nickel
• Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation
• The electronic structure of NaIrO${}_3$, Mott insulator or band insulator?
• Approximate solution of variational wave functions for strongly correlated systems: Description of bound excitons in metals and insulators
• Comparative study of adaptive variational quantum eigensolvers for multi-orbital impurity models
• Comparative study of first-principles approaches for effective Coulomb interaction strength $U_{\mathrm{eff}}$ between localized $f$-electrons: lanthanide metals as an example
• Efficient computational screening of strongly correlated materials -- Multi-orbital phenomenology within the ghost Gutzwiller approximation
• Thermodynamics of the $\alpha$-$\gamma$ transition in cerium studied by an LDA + Gutzwiller method
• Time-Dependent Gutzwiller Theory for Multiband Hubbard Models
• Intermediate-pressure phases of cerium studied by an LDA + Gutzwiller method
• Magnetism of Cold Fermionic Atoms on p-Band of an Optical Lattice
• Interplay of Coulomb interaction and spin-orbit coupling
• Quantum fluctuations beyond the Gutzwiller approximation
• Gutzwiller variational wave function for multi-orbital Hubbard models in finite dimensions
• Extended Hubbard model with renormalized Wannier wave functions in the correlated state: beyond the parametrized models
• Doubly screened Coulomb correction approach for strongly correlated systems
• Renormalized quasiparticles, topological monopoles and superconducting line nodes in heavy fermion CeTX${}_3$ compounds
• Quasi-particle bands and structural phase transition of iron from Gutzwiller Density-Functional Theory
• A Fast Impurity Solver Based on Gutzwiller variational approach
• Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials
• One-step approach to ARPES from strongly correlated solids: a Mott-Hubbard system
• Constructive Fermionic Matrix Product States for Projected Fermi Sea
• Approximation schemes for the study of multi-band Gutzwiller wave functions