Dynamical Vertex Approximation Research Articles

Formula omitted]QIST v0.7: An open source continuous-time quantum Monte Carlo impurity solver toolkit

formula omitted]QIST v0.7: An open source continuous-time quantum Monte Carlo impurity solver toolkit

Interplay of Correlations and Kohn Anomalies in Three Dimensions: Quantum Criticality with a Twist.

A general understanding of quantum phase transitions in strongly correlated materials is still lacking. By exploiting a cutting-edge quantum many-body approach, the dynamical vertex approximation, we make important progress, determining the quantum critical properties of the antiferromagnetic transition in the fundamental model for correlated electrons, the Hubbard model in three dimensions. In particular, we demonstrate that-in contradiction to the conventional Hertz-Millis-Moriya theory-its quantum critical behavior is driven by the Kohn anomalies of the Fermi surface, even when electronic correlations become strong.

Ab initio dynamical vertex approximation

Diagrammatic extensions of dynamical mean field theory (DMFT) such as the dynamical vertex approximation (D$\Gamma$A) allow us to include non-local correlations beyond DMFT on all length scales and proved their worth for model calculations. Here, we develop and implement an AbinitioD$\Gamma$A approach for electronic structure calculations of materials. Starting point is the two-particle irreducible vertex in the two particle-hole channels which is approximated by the bare non-local Coulomb interaction and all local vertex corrections. From this we calculate the full non-local vertex and the non-local self-energy through the Bethe-Salpeter equation. The AbinitioD$\Gamma$A approach naturally generates all local DMFT correlations and all non-local $GW$ contributions, but also further non-local correlations beyond: mixed terms of the former two and non-local spin fluctuations. We apply this new methodology to the prototypical correlated metal SrVO$_3$.

Impact of nonlocal correlations over different energy scales: A dynamical vertex approximation study

In this paper, we investigate how nonlocal correlations affect, selectively, the physics of correlated electrons over different energy scales, from the Fermi level to the band-edges. This goal is achieved by applying a diagrammatic extension of dynamical mean field theory (DMFT), the dynamical vertex approximation (D$\Gamma$A), to study several spectral and thermodynamic properties of the unfrustrated Hubbard model in two and three dimensions. Specifically, we focus first on the low-energy regime by computing the electronic scattering rate and the quasiparticle mass renormalization for decreasing temperatures at a fixed interaction strength. This way, we obtain a precise characterization of the several steps, through which the Fermi-liquid physics is progressively destroyed by nonlocal correlations. Our study is then extended to a broader energy range, by analyzing the temperature behavior of the kinetic and potential energy, as well as of the corresponding energy distribution functions. Our findings allow us to identify a smooth, but definite evolution of the nature of nonlocal correlations by increasing interaction: They either increase or decrease the kinetic energy w.r.t. DMFT depending on the interaction strength being weak or strong, respectively. This reflects the corresponding evolution of the ground state from a nesting-driven (Slater) to a superexchange-driven (Heisenberg) antiferromagnet (AF), whose fingerprints are, thus, recognizable in the spatial correlations of the paramagnetic phase. Finally, a critical analysis of our numerical results of the potential energy at the largest interaction allows us to identify possible procedures to improve the ladder-based algorithms adopted in the dynamical vertex approximation.

Mott physics and collective modes: An atomic approximation of the four-particle irreducible functional

We discuss a generalization of the dynamical mean field theory (DMFT) for strongly correlated systems close to a Mott transition based on a systematic approximation of the fully irreducible four-point vertex. It is an atomic-limit approximation of a functional of the one- and two-particle Green functions, built with the second Legendre transform of the free energy with respect to the two-particle Green function. This functional is represented diagrammatically by four-particle irreducible (4PI) diagrams. Like the dynamical vertex approximation (D$\Gamma$A), the fully irreducible vertex is computed from a quantum impurity model whose bath is self-consistently determined by solving the parquet equations. However, in contrast with D$\Gamma$A and DMFT, the interaction term of the impurity model is also self-consistently determined. The method interpolates between the parquet approximation at weak coupling and the atomic limit, where it is exact. It is applicable to systems with short-range and long-range interactions.

Momentum structure of the self-energy and its parametrization for the two-dimensional Hubbard model

We compute the self-energy for the half-filled Hubbard model on a square lattice using lattice quantum Monte Carlo simulations and the dynamical vertex approximation. The self-energy is strongly momentum dependent, but it can be parametrized via the non-interacting energy-momentum dispersion $\varepsilon_{\mathbf{k}}$, except for pseudogap features right at the Fermi edge. That is, it can be written as $\Sigma(\varepsilon_{\mathbf{k}},\omega)$, with two energy-like parameters ($\varepsilon$, $\omega$) instead of three ($k_x$, $k_y$ and $\omega$). The self-energy has two rather broad and weakly dispersing high energy features and a sharp $\omega= \varepsilon_{\mathbf{k}}$ feature at high temperatures, which turns to $\omega= -\varepsilon_{\mathbf{k}}$ at low temperatures. Altogether this yields a Z- and reversed-Z-like structure, respectively, for the imaginary part of $\Sigma(\varepsilon_{\mathbf{k}},\omega)$. We attribute the change of the low energy structure to antiferromagnetic spin fluctuations.

Efficient implementation of the parquet equations: Role of the reducible vertex function and its kernel approximation

We present an efficient implementation of the parquet formalism which respects the asymptotic structure of the vertex functions at both single- and two-particle levels in momentum- and frequency-space. We identify the two-particle reducible vertex as the core function which is essential for the construction of the other vertex functions. This observation stimulates us to consider a two-level parameter-reduction for this function to simplify the solution of the parquet equations. The resulting functions, which depend on fewer arguments, are coined "kernel functions". With the use of the "kernel functions", the open boundary of various vertex functions in the Matsubara-frequency space can be faithfully satisfied. We justify our implementation by accurately reproducing the dynamical mean-field theory results from momentum-independent parquet calculations. The high-frequency asymptotics of the single-particle self-energy and the two-particle vertex are correctly reproduced, which turns out to be essential for the self-consistent determination of the parquet solutions. The current implementation is also feasible for the dynamical vertex approximation.

Dynamical vertex approximation for the two-dimensional Hubbard model

Recently, diagrammatic extensions of dynamical mean field theory (DMFT) have been proposed for including short- and long-range correlations beyond DMFT on an equal footing. We employ one of these, the dynamical vertex approximation (DΓA), and study the two-dimensional Hubbard model on a square lattice. We define two transition lines in the phase diagram which correspond, respectively, to the opening of the gap in the nodal direction and throughout the Fermi surface. Our self-energy data show that the evolution between the two regimes occurs in a gradual way (crossover) and also that at low enough temperatures the whole Fermi surface is always gapped. Furthermore, we present a comparison of our DΓA calculations at a parameter set where data obtained by other techniques are available.

Dynamical vertex approximation in its parquet implementation: Application to Hubbard nanorings

We have implemented the dynamical vertex approximation (D$\Gamma$A) in its full parquet-based version to include spatial correlations on all length scales and in {\sl all} scattering channels. The algorithm is applied to study the electronic self-energies and the spectral properties of finite-size one-dimensional Hubbard models with periodic boundary conditions (nanoscopic Hubbard rings). From a methodological point of view, our calculations and their comparison to the results obtained within dynamical mean-field theory, plain parquet approximation, and the exact numerical solution, allow us to evaluate the performance of the D$\Gamma$A algorithm in the most challenging situation of low dimensions. From a physical perspective, our results unveil how non-local correlations affect the spectral properties of nanoscopic systems of various sizes in different regimes of interaction strength.

Fate of the false Mott-Hubbard transition in two dimensions

We have studied the impact of non-local electronic correlations at all length scales on the Mott-Hubbard metal-insulator transition in the unfrustrated two-dimensional Hubbard model. Combining dynamical vertex approximation, lattice quantum Monte-Carlo and variational cluster approximation, we demonstrate that scattering at long-range fluctuations, i.e., Slater-like paramagnons, opens a spectral gap at weak-to-intermediate coupling -- irrespectively of the preformation of localized or short-ranged magnetic moments. This is the reason, why the two-dimensional Hubbard model is insulating at low enough temperatures for any (finite) interaction and no Mott-Hubbard transition is observed.

One-particle irreducible functional approach: A route to diagrammatic extensions of the dynamical mean-field theory

We present an approach which is based on the one-particle irreducible (1PI) generating functional formalism and includes electronic correlations on all length-scales beyond the local correlations of dynamical mean field theory (DMFT). This formalism allows us to unify aspects of the dynamical vertex approximation (D\GammaA) and the dual fermion (DF) scheme, yielding a consistent formulation of non-local correlations at the one- and two-particle level beyond DMFT within the functional integral formalism. In particular, the considered approach includes one-particle reducible contributions from the three- and more-particle vertices in the dual fermion approach, as well as some diagrams not included in the ladder version of D\GammaA. To demonstrate the applicability and physical content of the 1PI approach, we compare the diagrammatics of 1PI, DF and D\GammaA, as well as the numerical results of these approaches for the half-filled Hubbard model in two dimensions.

Critical Properties of the Half-Filled Hubbard Model in Three Dimensions

By means of the dynamical vertex approximation (DΓA) we include spatial correlations on all length scales beyond the dynamical mean-field theory (DMFT) for the half-filled Hubbard model in three dimensions. The most relevant changes due to nonlocal fluctuations are (i) a deviation from the mean-field critical behavior with the same critical exponents as for the three dimensional Heisenberg (anti)ferromagnet and (ii) a sizable reduction of the Néel temperature (T(N)) by ~30% for the onset of antiferromagnetic order. Finally, we give a quantitative estimate of the deviation of the spectra between DΓA and DMFT in different regions of the phase diagram.

Ab initio calculations with the dynamical vertex approximation

AbstractWe propose an approach for the ab initio calculation of materials with strong electronic correlations which is based on all local (fully irreducible) vertex corrections beyond the bare Coulomb interaction. It includes the so‐called GW and dynamical mean field theory and important non‐local correlations beyond, with a computational effort estimated to be still manageable.

Dynamical Vertex Approximation for Nanoscopic Systems

With an increasing complexity of nanoscopic systems and the modeling thereof, new theoretical tools are needed for a reliable calculation of complex systems with strong electronic correlations. To this end, we propose a new approach based on the recently introduced dynamical vertex approximation. We demonstrate its reliability already on the one-particle vertex (i.e., dynamical mean field theory) level by comparison with the exact solution. Modeling a quantum point contact with 110 atoms, we show that the contact becomes insulating already before entering the tunneling regime due to a local Mott-Hubbard transition occurring on the atoms which form the point contact.

Comparing pertinent effects of antiferromagnetic fluctuations in the two- and three-dimensional Hubbard model

We use the dynamical vertex approximation $(\text{D}\ensuremath{\Gamma}\text{A})$ with a Moriyaesque $\ensuremath{\lambda}$ correction for studying the impact of antiferromagnetic fluctuations on the spectral function of the Hubbard model in two and three dimensions. Our results show the suppression of the quasiparticle weight in three dimensions and dramatically stronger impact of spin fluctuations in two dimensions where the pseudogap is formed at low enough temperatures. Even in the presence of the Hubbard subbands, the origin of the pseudogap at weak-to-intermediate coupling is in the splitting of the quasiparticle peak. At stronger coupling (closer to the insulating phase) the splitting of Hubbard subbands is expected instead. The $\mathbf{k}$ dependence of the self-energy appears to be also much more pronounced in two dimensions as can be observed in the $\mathbf{k}$-resolved $\text{D}\ensuremath{\Gamma}\text{A}$ spectra, experimentally accessible by angular resolved photoemission spectroscopy in layered correlated systems.

Determination of the lattice susceptibility within the dual fermion method

In this paper, we present the details of the dual fermion (DF) method to study the nonlocal corrections to the single-site dynamical mean-field theory (DMFT). The DMFT two-particle Green's function is calculated using continuous-time quantum Monte Carlo method. The momentum dependence of the vertex function is analyzed and its renormalization based on the Bethe-Salpeter equation is performed in the particle-hole channel. We found magnetic instability for both the dual and the lattice fermions. Furthermore, the lattice fermion susceptibility is calculated in this method and also in another recently proposed method, namely, dynamical vertex approximation $(\text{D}\ensuremath{\Gamma}\text{A})$. The comparisons between these two methods are presented in both weak- and strong-coupling regions. Compared to the results from the quantum Monte Carlo calculation, the susceptibility obtained from the DF and $\text{D}\ensuremath{\Gamma}\text{A}$ methods are satisfactory.

Dynamical Vertex Approximation

We give an elementary introduction to a recent diagrammatic extension of dynamical mean field theory (DMFT) coined dynamical vertex approximation (DΓA). This approach contains the important local correlations of DMFT, giving, among others, rise to quasiparticle renormalizations, Mott-Hubbard transitions and magnetism, but also non-local correlations beyond. The latter are at the very essence of many physical phenomena in strongly correlated elecectron systems. As correlations are treated equally on all length scales, DΓA allows us to describe physical phenomena such as magnons, quantum criticality, and the interplay between antiferromagnetism and superconductivity. We review results hitherto obtained for the Hubbard model in dimensions d = 3, 2, and 1.

Dynamical vertex approximation: A step beyond dynamical mean-field theory

We develop a diagrammatic approach with local and nonlocal self-energy diagrams, constructed from the local irreducible vertex. This approach includes the local correlations of dynamical mean field theory and long-range correlations beyond. It allows for example to describe (para-)magnons and weak localization effects in strongly correlated systems. As a first application, we study the interplay between nonlocal antiferromagnetic correlations and the strong local correlations emerging in the vicinity of a Mott-Hubbard transition.