Derivation of the Ghost Gutzwiller Approximation from Quantum Embedding principles: the Ghost Density Matrix Embedding Theory

Establishing the underlying links between the diverse landscape of theoretical frameworks for simulating strongly correlated matter is crucial for advancing our understanding of these systems. In this work, we focus on the Ghost Gutzwiller Approximation (gGA), an extension of the Gutzwiller Approximation (GA) based on the variational principle. We derive a framework called "Ghost Density Matrix Embedding Theory" (gDMET) from quantum embedding (QE) principles similar to those in Density Matrix Embedding Theory (DMET), which reproduces the gGA equations for multi-orbital Hubbard models with a simpler implementation. This derivation highlights the crucial role of the ghost degrees of freedom, not only as an extension to the GA, but also as the key element in establishing a consistent conceptual connection between DMET and the gGA. This connection further elucidates how gGA overcomes the systematic accuracy limitations of standard GA and achieves results comparable to Dynamical Mean Field Theory (DMFT). Furthermore, it offers an alternative interpretation of the gGA equations, fostering new ideas and generalizations.Comment: 24 pages, 3 figure

Variational approach to transport in quantum dots

We have derived a variational principle that defines the nonequilibrium steady-state transport across a correlated impurity mimicking, e.g., a quantum dot coupled to biased leads. This variational principle has been specialized to a Gutzwiller's variational space, and applied to the study of the simple single-orbital Anderson impurity model at half filling, finding a good qualitative accord with the observed behavior in quantum dots for the expected regime of values of the bias. Beyond the purely theoretical interest in the formal definition of a variational principle in a nonequilibrium problem, the particular methods proposed have the important advantage to be simple and flexible enough to deal with more complicated systems and variational spaces.Comment: 15 pages, 4 figure

Time-dependent ghost-Gutzwiller non-equilibrium dynamics

We introduce the time-dependent ghost Gutzwiller approximation (td-gGA), a non-equilibrium extension of the ghost Gutzwiller approximation (gGA), a powerful variational approach which systematically improves on the standard Gutzwiller method by including auxiliary degrees of freedom. We demonstrate the effectiveness of td-gGA by studying the quench dynamics of the single-band Hubbard model as a function of the number of auxiliary parameters. Our results show that td-gGA captures the relaxation of local observables, in contrast with the time-dependent Gutzwiller method. This systematic and qualitative improvement leads to an accuracy comparable with time-dependent Dynamical Mean-Field Theory which comes at a much lower computational cost. These findings suggest that td-gGA has the potential to enable extensive and accurate theoretical investigations of multi-orbital correlated electron systems in nonequilibrium situations, with potential applications in the field of quantum control, Mott solar cells, and other areas where an accurate account of the non-equilibrium properties of strongly interacting quantum systems is required.Comment: 8 pages, 2 figure

Critical role of electronic correlations in determining crystal structure of transition metal compounds

The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal compounds we demonstrate here that the orbitally-selective strong $d$-electron correlations influence dramatically the behavior of the energy as a function of the spatial arrangements of the atoms. Remarkably, we find that the main qualitative features of this complex behavior can be traced back to simple electrostatics, i.e., to the fact that the strong $d$-electron correlations influence substantially the charge transfer mechanism, which, in turn, controls the electrostatic interactions. This result advances our understanding of the influence of strong correlations on the crystal structure, opens a new avenue for extending structure prediction methodologies to strongly correlated materials, and paves the way for predicting and studying metastability and polymorphism in these systems.Comment: Main text: 8 pages, 4 figures, 1 table; Supplemental material: 2 pages, 1 figure, 2 table

Accuracy of ghost-rotationally-invariant slave-boson and dynamical mean field theory as a function of the impurity-model bath size

We compare the accuracy of the ghost-rotationally-invariant slave-boson (g-RISB) theory and dynamical mean-field theory (DMFT) on the single-band Hubbard model, as a function of the number of bath sites in the embedding impurity Hamiltonian. Our benchmark calculations confirm that the accuracy of g-RISB can be systematically improved by increasing the number of bath sites, similar to DMFT. With a few bath sites, we observe that g-RISB is systematically more accurate than DMFT for the ground-state observables. On the other hand, the relative accuracy of these methods is generally comparable for the quasiparticle weight and the spectral function. As expected, we observe that g-RISB satisfies the variational principle in infinite dimensions, as the total energy decreases monotonically towards the exact value as a function of the number of bath sites, suggesting that the g-RISB wavefunction may approach the exact ground state in infinite dimensions. Our results suggest that the g-RISB is a promising method for first principle simulations of strongly correlated matter, which can capture the behavior of both static and dynamical observables, at a relatively low computational cost