arXiv subjects

Nils Wentzell

Publications and source records attributed to Nils Wentzell.

At least 19 recordsLinked to original sources

arXiv2025

Disentangling real space fluctuations: the diagnostics of metal-insulator transitions beyond single-particle spectral functions

The destruction of metallicity due to the mutual Coulomb interaction of quasiparticles gives rise to fascinating phenomena of solid state physics such as the Mott metal-insulator transition and the pseudogap. A key observable characterizing their occurrences is the single-particle spectral function, determined by the fermionic self-energy. In this paper we investigate in detail how real space fluctuations are responsible for a self-energy that drives the Mott-Hubbard metal-insulator transition. To this aim we first introduce a real space fluctuation diagnostics approach to the Hedin equation, which connects the fermion-boson coupling vertex $λ$ to the self-energy $Σ$. Second, by using cellular dynamical mean-field theory calculations for $λ$ we identify the leading physical processes responsible for the destruction of metallicity across the transition.

cond-mat.str-el↗

arXiv2024

Discrete Lehmann representation of three-point functions

We present a generalization of the discrete Lehmann representation (DLR) to three-point correlation and vertex functions in imaginary time and Matsubara frequency. The representation takes the form of a linear combination of judiciously chosen exponentials in imaginary time, and products of simple poles in Matsubara frequency, which are universal for a given temperature and energy cutoff. We present a systematic algorithm to generate compact sampling grids, from which the coefficients of such an expansion can be obtained by solving a linear system. We show that the explicit form of the representation can be used to evaluate diagrammatic expressions involving infinite Matsubara sums, such as polarization functions or self-energies, with controllable, high-order accuracy. This collection of techniques establishes a framework through which methods involving three-point objects can be implemented robustly, with a substantially reduced computational cost and memory footprint.

physics.comp-ph↗

arXiv2024

TRIQS/Nevanlinna: Implementation of the Nevanlinna Analytic Continuation method for noise-free data

We present the TRIQS/Nevanlinna analytic continuation package, an efficient implementation of the methods proposed by J. Fei et al in [Phys. Rev. Lett. 126, 056402 (2021)] and [Phys. Rev. B 104, 165111 (2021)]. TRIQS/Nevanlinna strives to provide a high quality open source (distributed under the GNU General Public License version 3) alternative to the more widely adopted Maximum Entropy based analytic continuation programs. With the additional Hardy functions optimization procedure, it allows for an accurate resolution of wide band and sharp features in the spectral function. Those problems can be formulated in terms of imaginary time or Matsubara frequency response functions. The application is based on the TRIQS C++/Python framework, which allows for easy interoperability with other TRIQS-based applications, electronic band structure codes and visualization tools. Similar to other TRIQS packages, it comes with a convenient Python interface.

physics.comp-ph↗

arXiv2024

Embedded multi-boson exchange: A step beyond quantum cluster theories

We introduce a diagrammatic multi-scale approach to the Hubbard model based on the interaction-irreducible (multi-boson) vertex of a small cluster embedded in a self-consistent medium. The vertex captures short-ranged correlations up to the length scale of the cluster, while long-ranged correlations are recovered from a set of diagrammatic equations for the Hedin three-leg vertex. By virtue of the crossing symmetry, the Fierz decoupling ambiguity of the Hubbard interaction is resolved exactly. Our benchmarks for the half-filled Hubbard model on the square lattice are in very good agreement with numerically exact diagrammatic Monte Carlo simulations.

cond-mat.str-el↗

arXiv2024

cppdlr: Imaginary time calculations using the discrete Lehmann representation

We introduce cppdlr, a C++ library implementing the discrete Lehmann representation (DLR) of functions in imaginary time and Matsubara frequency, such as Green's functions and self-energies. The DLR is based on a low-rank approximation of the analytic continuation kernel, and yields a compact and explicit basis consisting of exponentials in imaginary time and simple poles in Matsubara frequency. cppdlr constructs the DLR basis and associated interpolation grids, and implements standard operations. It provides a flexible yet high-level interface, facilitating the incorporation of the DLR into both small-scale applications and existing large-scale software projects.

physics.comp-ph↗

arXiv2023

MatsubaraFunctions.jl: An equilibrium Green's function library in the Julia programming language

The Matsubara Green's function formalism stands as a powerful technique for computing the thermodynamic characteristics of interacting quantum many-particle systems at finite temperatures. In this manuscript, our focus centers on introducing MatsubaraFunctions.jl, a Julia library that implements data structures for generalized n-point Green's functions on Matsubara frequency grids. The package's architecture prioritizes user-friendliness without compromising the development of efficient solvers for quantum field theories in equilibrium. Following a comprehensive introduction of the fundamental types, we delve into a thorough examination of key facets of the interface. This encompasses avenues for accessing Green's functions, techniques for extrapolation and interpolation, as well as the incorporation of symmetries and a variety of parallelization strategies. Examples of increasing complexity serve to demonstrate the practical utility of the library, supplemented by discussions on strategies for sidestepping impediments to optimal performance.

cond-mat.str-el↗

arXiv2023

Low rank Green's function representations applied to dynamical mean-field theory

Several recent works have introduced highly compact representations of single-particle Green's functions in the imaginary time and Matsubara frequency domains, as well as efficient interpolation grids used to recover the representations. In particular, the intermediate representation with sparse sampling and the discrete Lehmann representation (DLR) make use of low-rank compression techniques to obtain optimal approximations with controllable accuracy. We consider the use of the DLR in dynamical mean-field theory (DMFT) calculations, and in particular, show that the standard full Matsubara frequency grid can be replaced by the compact grid of DLR Matsubara frequency nodes. We test the performance of the method for a DMFT calculation of Sr$_2$RuO$_4$ at temperature $50$K using a continuous-time quantum Monte Carlo impurity solver, and demonstrate that Matsubara frequency quantities can be represented on a grid of only $36$ nodes with no reduction in accuracy, or increase in the number of self-consistent iterations, despite the presence of significant Monte Carlo noise.

cond-mat.str-el↗

arXiv2021

Comparing the effective enhancement of local and non-local spin-orbit couplings on honeycomb lattices due to strong electronic correlations

We investigate the interplay of electronic correlations and spin-orbit coupling (SOC) for a one-band and a two-band honeycomb lattice model. The main difference between the two models concerning SOC is that in the one-band case the SOC is a purely non-local term in the basis of the $p_z$ orbitals, whereas in the two-band case with $p_x$ and $p_y$ as basis functions it is purely local. In order to grasp the correlation effects on non-local spin-orbit coupling, we apply the TRILEX approach that allows to calculate non-local contributions to the self-energy approximatively. For the two-band case we apply dynamical mean-field theory. In agreement with previous studies, we find that for all parameter values in our study, the effect of correlations on the spin-orbit coupling strength is that the bare effective SOC parameter is increased. However, this increase is much weaker in the non-local than in the local SOC case. Concerning the TRILEX method, we introduce the necessary formulas for calculations with broken SU(2) symmetry.

cond-mat.str-el↗

arXiv2021

Planckian Metal at a Doping-Induced Quantum Critical Point

We numerically study a model of interacting spin-$1/2$ electrons with random exchange coupling on a fully connected lattice. This model hosts a quantum critical point separating two distinct metallic phases as a function of doping: a Fermi liquid phase with a large Fermi surface volume and a low-doping phase with local moments ordering into a spin-glass. We show that this quantum critical point has non-Fermi liquid properties characterized by $T$-linear Planckian behavior, $ω/T$ scaling and slow spin dynamics of the Sachdev-Ye-Kitaev (SYK) type. The $ω/T$ scaling function associated with the electronic self-energy is found to have an intrinsic particle-hole asymmetry, a hallmark of a `skewed' non-Fermi liquid.

cond-mat.str-el↗

arXiv2021

Inter-orbital singlet pairing in Sr$_2$RuO$_4$: a Hund's superconductor

We study the superconducting gap function of Sr$_2$RuO$_4$. By solving the linearized Eliashberg equation with a correlated pairing vertex extracted from a dynamical mean-field calculation we identify the dominant pairing channels. An analysis of the candidate gap functions in orbital and quasiparticle band basis reveals that an inter-orbital singlet pairing of even parity is in agreement with experimental observations. It reconciles in particular the occurrence of a two-component order parameter with the presence of line-nodes of quasiparticles along the c-axis in the superconducting phase. The strong angular dependence of the gap along the Fermi surface is in stark contrast to its quasi-locality when expressed in the orbital basis. We identify local inter-orbital spin correlations as the driving force for the pairing and thus reveal the continuation of Hund's physics into the superconducting phase.

cond-mat.str-el↗

arXiv2021

Tracking the Footprints of Spin Fluctuations: A MultiMethod, MultiMessenger Study of the Two-Dimensional Hubbard Model

The Hubbard model represents the fundamental model for interacting quantum systems and electronic correlations. Using the two-dimensional half-filled Hubbard model at weak coupling as a testing ground, we perform a comparative study of a comprehensive set of state of the art quantum many-body methods. Upon cooling into its insulating antiferromagnetic ground-state, the model hosts a rich sequence of distinct physical regimes with crossovers between a high-temperature incoherent regime, an intermediate temperature metallic regime and a low-temperature insulating regime with a pseudogap created by antiferromagnetic fluctuations. We assess the ability of each method to properly address these physical regimes and crossovers through the computation of several observables probing both quasiparticle properties and magnetic correlations, with two numerically exact methods (diagrammatic and determinantal quantum Monte Carlo) serving as a benchmark. By combining computational results and analytical insights, we elucidate the nature and role of spin fluctuations in each of these regimes. Based on this analysis, we explain how quasiparticles can coexist with increasingly long-range antiferromagnetic correlations, and why dynamical mean-field theory is found to provide a remarkably accurate approximation of local quantities in the metallic regime. We also critically discuss whether imaginary time methods are able to capture the non-Fermi liquid singularities of this fully nested system.

cond-mat.str-el↗

arXiv2020

Real-space cluster dynamical mean-field theory: Center focused extrapolation on the one- and two particle level

We revisit the cellular dynamical mean-field theory (CDMFT) for the single band Hubbard model on the square lattice at half filling, reaching real-space cluster sizes of up to 9 x 9 sites. Using benchmarks against direct lattice diagrammatic Monte Carlo at high temperature, we show that the self-energy obtained from a cluster center focused extrapolation converges faster with the cluster size than the periodization schemes previously introduced in the literature. The same benchmark also shows that the cluster spin susceptibility can be extrapolated to the exact result at large cluster size, even though its spatial extension is larger than the cluster size.

cond-mat.str-el↗

arXiv2020

Linear resistivity and Sachdev-Ye-Kitaev (SYK) spin liquid behavior in a quantum critical metal with spin-$1/2$ fermions

`Strange metals' with resistivity depending linearly on temperature $T$ down to low-$T$ have been a long-standing puzzle in condensed matter physics. Here, we consider a model of itinerant spin-$1/2$ fermions interacting via on-site Hubbard interaction and random infinite-ranged spin-spin interaction. We show that the quantum critical point associated with the melting of the spin-glass phase by charge fluctuations displays non-Fermi liquid behaviour, with local spin dynamics identical to that of the Sachdev-Ye-Kitaev family of models. This extends the quantum spin liquid dynamics previously established in the large-$M$ limit of $SU(M)$ symmetric models, to models with physical $SU(2)$ spin-$1/2$ electrons. Remarkably, the quantum critical regime also features a Planckian linear-$T$ resistivity associated with a $T$-linear scattering rate and a frequency dependence of the electronic self-energy consistent with the Marginal Fermi Liquid phenomenology.

cond-mat.str-el↗

arXiv2019

Conductivity in the square lattice Hubbard model at high temperatures: importance of vertex corrections

Recent experiments on cold atoms in optical lattices allow for a quantitative comparison of the measurements to the conductivity calculations in the square lattice Hubbard model. However, the available calculations do not give consistent results and the question of the exact solution for the conductivity in the Hubbard model remained open. In this letter we employ several complementary state-of-the-art numerical methods to disentangle various contributions to conductivity, and identify the best available result to be compared to experiment. We find that at relevant (high) temperatures, the self-energy is practically local, yet the vertex corrections remain rather important, contrary to expectations. The finite-size effects are small even at the lattice size $4\times 4$ and the corresponding Lanczos diagonalization result is therefore close to the exact result in the thermodynamic limit.

cond-mat.str-el↗

arXiv2019

Magnetic response of Sr$_2$RuO$_4$: quasi-local spin fluctuations due to Hund's coupling

We study the magnetic susceptibility in the normal state of Sr$_2$RuO$_4$ using dynamical mean-field theory including dynamical vertex corrections. Besides the well known incommensurate response, our calculations yield quasi-local spin fluctuations which are broad in momentum and centered around the $Γ$ point, in agreement with recent inelastic neutron scattering experiments [P. Steffens, et al., Phys. Rev. Lett. 122, 047004 (2019)]. We show that these quasi-local fluctuations are controlled by the Hund's coupling and account for the dominant contribution to the momentum-integrated response. While all orbitals contribute equally to the incommensurate response, the enhanced $Γ$ point response originates from the planar xy orbital.

cond-mat.str-el↗

arXiv2018

Efficient Bethe-Salpeter equations' treatment in dynamical mean-field theory

We present here two alternative schemes designed to correct the high-frequency truncation errors in the numerical treatment of the Bethe-Salpeter equations. The schemes are applicable to all Bethe-Salpeter calculations with a local two-particle irreducible local, which is relevant, e.g., for the dynamical mean-field theory (DMFT) and its diagrammatic extensions. In particular, within a purely diagrammatic framework, we could extend existing algorithms for treating the static case in the particle-hole sector to more general procedures applicable to all bosonic frequencies and all channels. After illustrating the derivation and the theoretical interrelation of the two proposed schemes, these have been applied to the Bethe-Salpeter equations for the auxiliary Anderson impurity models of selected DMFT calculations, where results can be compared against a numerically "exact" solution. The successful performance of the proposed schemes suggests that their implementation can significantly improve the accuracy of dynamical mean-field theory (DMFT) calculations at the two-particle level, in particular for more realistic multi-orbital calculations where the large number of degrees of freedom substantially restricts the actual frequency range for numerical calculations, as well as -on a broader perspective- of the diagrammatic extensions of DMFT.

cond-mat.str-el↗

arXiv2018

Practical consequences of Luttinger-Ward functional multivaluedness for cluster DMFT methods

The Luttinger-Ward functional (LWF) has been a starting point for conserving approximations in many-body physics for 50 years. The recent discoveries of its multivaluedness and the associated divergence of the two-particle irreducible vertex function $Γ$ have revealed an inherent limitation of this approach. Here we demonstrate how these undesirable properties of the LWF can lead to a failure of computational methods based on an approximation of the LWF. We apply the Nested Cluster Scheme (NCS) to the Hubbard model and observe the existence of an additional stationary point of the self-consistent equations, associated with an unphysical branch of the LWF. In the strongly correlated regime, starting with the first divergence of $Γ$, this unphysical stationary point becomes attractive in the standard iterative technique used to solve DMFT. This leads to an incorrect solution, even in the large cluster size limit, for which we discuss diagnostics.

cond-mat.str-el↗

arXiv2016

Magneto-electric spectroscopy of Andreev bound states in Josephson quantum dots

We theoretically investigate the behavior of Andreev levels in a single-orbital interacting quantum dot in contact to superconducting leads, focusing on the effect of electrostatic gating and applied magnetic field, as relevant for recent experimental spectroscopic studies. In order to account reliably for spin-polarization effects in presence of correlations, we extend here two simple and complementary approaches that are tailored to capture effective Andreev levels: the static functional renormalization group (fRG) and the self-consistent Andreev bound states (SCABS) theory. We provide benchmarks against the exact large-gap solution as well as NRG calculations and find good quantitative agreement in the range of validity. The large flexibility of the implemented approaches then allows us to analyze a sizeable parameter space, allowing to get a deeper physical understanding into the Zeeman field, electrostatic gate, and flux dependence of Andreev levels in interacting nanostructures.

cond-mat.str-el↗