Nicola Lanatà

Fermi-surface evolution across the magnetic phase transition in the Kondo lattice model

We derive, by means of an extended Gutzwiller wave function and within the Gutzwiller approximation, the phase diagram of the Kondo lattice model. We find that generically, namely, in the absence of nesting, the model displays an

Efficient implementation of the Gutzwiller variational method

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Slave boson theory of orbital differentiation with crystal field effects: Application to UO2

-electron Mott localization accompanied by a discontinuous change of the conduction-electron Fermi surface as well as by magnetism. When the noninteracting Fermi surface is close to nesting, the Mott localization disentangles from the onset of magnetism. First the paramagnetic heavy-fermion metal turns continuously into an itinerant magnet\char22{}the Fermi surface evolves smoothly across the transition\char22{}and afterward Mott localization intervenes with a discontinuous rearrangement of the Fermi surface. We find that the

Principle of Maximum Entanglement Entropy and Local Physics of Strongly Correlated Materials

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Time-dependent and steady-state Gutzwiller approach for nonequilibrium transport in nanostructures

-electron localization remains even if magnetism is prevented and is still accompanied by a sharp transfer of spectral weight at the Fermi energy within the Brillouin zone. We further show that the Mott localization can be also induced by an external magnetic field, in which case it occurs concomitantly with a metamagnetic transition.

Uncovering the Origin of Divergence in the CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis

We present a self-consistent numerical approach to solve the Gutzwiller variational problem for general multiband models with arbitrary on-site interaction. The proposed method generalizes and improves the procedure derived by Deng et al. [Phys. Rev. B 79, 075114 (2009)], overcoming the restriction to density-density interaction without increasing the complexity of the computational algorithm. Our approach drastically reduces the problem of the high-dimensional Gutzwiller minimization by mapping it to a minimization only in the variational density matrix, in the spirit of the Levy and Lieb formulation of density functional theory (DFT). For fixed density the Gutzwiller renormalization matrix is determined as a fixpoint of a proper functional, whose evaluation requires only ground-state calculations of matrices defined in the Gutzwiller variational space. Furthermore, the proposed method is able to account for the symmetries of the variational function in a controlled way, reducing the number of variational parameters. After a detailed description of the method we present calculations for multiband Hubbard models with full (rotationally invariant) Hunds rule on-site interaction. Our analysis shows that the numerical algorithm is very efficient, stable, and easy to implement. For these reasons this method is particularly suitable for first-principles studies (e. g., in combination with DFT) of many complex real materials, where the full intra-atomic interaction is important to obtain correct results.

Emergent Bloch excitations in Mott matter

We derive an exact operatorial reformulation of the rotational invariant slave boson method, and we apply it to describe the orbital differentiation in strongly correlated electron systems starting from first principles. The approach enables us to treat strong electron correlations, spin-orbit coupling, and crystal field splittings on the same footing by exploiting the gauge invariance of the mean-field equations. We apply our theory to the archetypical nuclear fuel UO_{2} and show that the ground state of this system displays a pronounced orbital differentiation within the 5f manifold, with Mott-localized Γ_{8} and extended Γ_{7} electrons.

Superconductivity in the doped bilayer Hubbard model

We argue that, because of quantum entanglement, the local physics of strongly correlated materials at zero temperature is described in a very good approximation by a simple generalized Gibbs distribution, which depends on a relatively small number of local quantum thermodynamical potentials. We demonstrate that our statement is exact in certain limits and present numerical calculations of the iron compounds FeSe and FeTe and of the elemental cerium by employing the Gutzwiller approximation that strongly support our theory in general.

Gutzwiller Renormalization Group

We extend the time-dependent Gutzwiller variational approach, recently introduced by Schir\`o and Fabrizio, Phys. Rev. Lett. 105 076401 (2010), to impurity problems. Furthermore, we derive a consistent theory for the steady state, and show its equivalence with the previously introduced nonequilibrium steady-state extension of the Gutzwiller approach. The method is shown to be able to capture dissipation in the leads, so that a steady state is reached after a sufficiently long relaxation time. The time-dependent method is applied to the single orbital Anderson impurity model at half-filling, modeling a quantum dot coupled to two leads. In these first exploratory calculations the Gutzwiller projector is limited to act only on the impurity. The strengths and the limitations of this approximation are assessed via comparison with state of the art continuous time quantum Monte Carlo results. Finally, we discuss how the method can be systematically improved by extending the region of action of the Gutzwiller projector.

Finite-temperature Gutzwiller approximation from the time-dependent variational principle

A series of f-block chromates, CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am), were prepared revealing notable differences between the AmIII derivatives and their lanthanide analogs. While all compounds form similar layered structures, the americium compound exhibits polymorphism and adopts both a structure isomorphous with the early lanthanides as well as one that possesses lower symmetry. Both polymorphs are dark red and possess band gaps that are smaller than the LnIII compounds. In order to probe the origin of these differences, the electronic structure of α-CsSm(CrO4)2, α-CsEu(CrO4)2, and α-CsAm(CrO4)2 were studied using both a molecular cluster approach featuring hybrid density functional theory and QTAIM analysis and by the periodic LDA+GA and LDA+DMFT methods. Notably, the covalent contributions to bonding by the f orbitals were found to be more than twice as large in the AmIII chromate than in the SmIII and EuIII compounds, and even larger in magnitude than the Am-5f spin-orbit splitting in this system. Our analysis indicates also that the Am-O covalency in α-CsAm(CrO4)2 is driven by the degeneracy of the 5f and 2p orbitals, and not by orbital overlap.