We present diagrammatic approximations to the spin dynamics of the 2d Heisenberg antiferromagnet for all temperatures, employing an auxiliary-fermion representation. The projection onto the physical subspace is effected by introducing an imaginary-valued chemical potential as proposed by Popov and Fedotov. The method requires that the fermion number at any lattice site is strictly conserved. We compare results obtained within a self-consistent approximation using two different auxiliary-particle projection schemes, (1) exact and (2) on average. Significant differences between the two are found at higher temperatures, whereas in the limit of zero temperature (approaching the magnetically ordered ground state) identical results emerge from (1) and (2), providing the qualitatively correct dynamical scaling behavior. An interpretation of these findings is given. We also present in some detail the derivation of the approximation, which goes far beyond mean-field theory and is formulated in terms of complex-valued spectral functions of auxiliary fermions.
Using fermionic representation of spin degrees of freedom within the Popov-Fedotov approach we develop an algorithm for Monte Carlo sampling of skeleton Feynman diagrams for Heisenberg type models. Our scheme works without modifications for any dimension of space, lattice geometry, and interaction range, i.e. it is suitable for dealing with frustrated magnetic systems at finite temperature. As a practical application we compute uniform magnetic susceptibility of the antiferromagnetic Heisenberg model on the triangular lattice and compare our results with the best available high-temperature exp…
We introduce a method for summing Feynman's perturbation series based on diagrammatic Monte Carlo that significantly improves its convergence properties. This allows us to investigate in a controllable manner the pseudogap regime of the Hubbard model and to study the nodal/antinodal dichotomy at low doping and intermediate coupling. Marked differences from the weak coupling scenario are manifest, such as a higher degree of incoherence at the antinodes than at the `hot spots'. Our results show that the pseudogap and reduction of quasiparticle coherence at the antinode is due to antiferromagneti…
We demonstrate, by considering the triangular lattice spin-1/2 Heisenberg model, that Monte Carlo sampling of skeleton Feynman diagrams within the fermionization framework offers a universal first-principles tool for strongly correlated lattice quantum systems. We observe the fermionic sign blessing---cancellation of higher order diagrams leading to a finite convergence radius of the series. We calculate the magnetic susceptibility of the triangular-lattice quantum antiferromagnet in the correlated paramagnet regime and reveal a surprisingly accurate microscopic correspondence with its classic…
We study thermodynamics of the 3D Hubbard model at half filling on approach to the Néel transition by means of large-scale unbiased Diagrammatic Determinant Monte Carlo simulations. We obtain the transition temperature in the strongly correlated regime, as well as temperature dependence of energy, entropy, double occupancy, and the nearest-neighbor spin correlation function. Our results improve the accuracy of previous unbiased studies and present accurate benchmarks in the ongoing effort to realize the antiferromagnetic state of matter with ultracold atoms in optical lattices.
We present a diagrammatic Monte Carlo method for quantum impurity problems with general interactions and general hybridization functions. Our method uses a recursive determinant scheme to sample diagrams for the scattering amplitude. Unlike in other methods for general impurity problems, an approximation of the continuous hybridization function by a finite number of bath states is not needed, and accessing low temperature does not incur an exponential cost. We test the method for the example of molecular systems, where we systematically vary temperature, interatomic distance, and basis set siz…
University of Michigan（密歇根大学）；Institute of Theoretical Physics, Faculty of Physics, University of Warsaw（华沙大学物理学院理论物理研究所）；Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所北京凝聚态物理国家实验室）
We study the low-temperature physics of the $SU(2)$-symmetric spin-$1/2$ Heisenberg antiferromagnet on a pyrochlore lattice and find fingerprint evidence for the thermal spin-ice state in this frustrated quantum magnet. Our conclusions are based on the results of bold diagrammatic Monte Carlo simulations, with good convergence of the skeleton series down to the temperature $T/J=1/6$. The identification of the spin-ice state is done through a remarkably accurate microscopic correspondence for the static structure factor between the quantum Heisenberg, classical Heisenberg, and Ising models at a…
We consider an efficient scheme to simulate fermionic Hubbard models with nonlocal density-density interactions in two dimensions, based on bond-centered auxiliary-field quantum Monte Carlo. The simulations are shown to be sign-problem free within a finite, restricted parameter range. Using this approach, we first study the Hubbard model on the half-filled square lattice bilayer, including an interlayer repulsion term in addition to the local repulsion, and present the ground state phase diagram within the accessible parameter region. Starting from the antiferromagnetically ordered state in th…
The dual-fermion approach offers a way to perform diagrammatic expansion around the dynamical mean-field theory. Using this formalism, the influence of antiferromagnetic fluctuations on the self-energy is taken into account through ladder-type diagrams in the particle-hole channel. The resulting phase diagram for the (quasi-)two-dimensional Hubbard model exhibits antiferromagnetism and d-wave superconductivity. Furthermore, a uniform charge instability, i.e., phase separation, is obtained in the low doping regime around the Mott insulator. We also examine spin/charge density wave fluctuations …
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. Afte…
We present an efficient diagrammatic method to describe nonlocal correlation effects in lattice fermion Hubbard-like models, which is based on a change of variables in the Grassmann path integrals. The new fermions are dual to the original ones and correspond to weakly interacting quasiparticles in the case of strong local correlations in the Hubbard model. The method starts with dynamical mean-field theory as a zeroth-order approximation and includes non-local effects in a perturbative way. In contrast to cluster approaches, this method utilizes an exact transition to a dual set of variables.…
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.
Layered perovskite ruthenium oxides exhibit a striking series of metal-insulator and magnetic-nonmagnetic phase transitions easily tuned by temperature, pressure, epitaxy, and nonlinear drive. In this work, we combine results from two complementary state of the art many-body methods, Auxiliary Field Quantum Monte Carlo and Dynamical Mean Field Theory, to determine the low-temperature phase diagram of Ca$_2$RuO$_4$. Both methods predict a low temperature, pressure-driven metal-insulator transition accompanied by a ferromagnetic-antiferromagnetic transition. The properties of the ferromagnetic s…
A new diagrammatic technique is developed to describe nonlocal effects (e.g., pseudogap formation) in the Hubbard-like models. In contrast to cluster approaches, this method utilizes an exact transition to the dual set of variables, and it therefore becomes possible to treat the irreducible vertices of an effective {\it single-impurity} problem as small parameters. This provides a very efficient interpolation between weak-coupling (band) and atomic limits. The antiferromagnetic pseudogap formation in the Hubbard model is correctly reproduced by just the lowest-order diagrams.
Of great recent interest in condensed matter physics are phenomena of coexistence of quantum and classical properties in the same material. Such duality occurs in certain mixed-spin antiferromagnets composed of quantum spin chains interacting through ``auxiliary'' magnetic ions. In this category are linear-chain rare earth nickelates that exhibit a seemingly paradoxical co-existence of long-range magnetic order and one-dimensional gapped quantum spin excitations at low temperatures. In the present paper we propose a unified physical description of these compounds, supported by recent neutron d…
The two-dimensional Su-Schrieffer-Heeger model of electrons coupled to quantum phonons is investigated using Langevin dynamics within the framework of auxiliary-field quantum Monte Carlo. Based on an explicit determination of the density of zeros of the fermion determinant, it is argued that the method is efficient in the challenging adiabatic limit. Large-scale simulations at the O(4)-symmetric point establish that the ground state of the 2D SSH model undergoes a transition from a $(π,π)$ valence bond solid to an antiferromagnet with increasing phonon frequency, yet still in the adiabatic reg…
We study the temperature-dependent quantum correction to conductivity due to the interplay of spin density fluctuations and weak disorder for a two-dimensional metal near an antiferromagnetic (AFM) quantum critical point. AFM spin density fluctuations carry large momenta around the ordering vector $\mathbf{Q}$ and, at lowest order of the spin-fermion coupling, only scatter electrons between "hot spots" of the Fermi surface which are connected by $\mathbf{Q}$. Earlier, it was seen that the quantum interference between AFM spin density fluctuations and soft diffusive modes of the disordered meta…
Dynamical properties of the impurity spin-$\frac12$ in 2D and quasi-2D Heisenberg antiferromagnets (AFs) at $T\ge0$ are discussed. The specific case of an impurity coupled symmetrically to two neighboring host spins is considered. The specific feature of this problem is that the defect is degenerate (frustrated) being located in zero molecular field. It is shown that this problem can be described by spin-boson model without tunneling term and with a more complex interaction. We demonstrate that the effect of the host system on the defect is completely described by the spectral function. It is …
Dynamical vertex approximation is a Feynman diagrammatic extension of dynamical mean field theory, including non-local correlations on all time and length scales. Starting with the Dyson and the parquet equations, the lecture notes give an elementary introduction to the dynamical vertex approximation. As a benchmark, results for an exactly solvable benzene Hubbard ring are presented. Recent highlights, the calculation of the critical exponents of the Hubbard model in 3D and that long-range antiferromagnetic correlations in 2D actually shift the (paramagnetic) Mott transition to interaction U=0…
We study numerically and partly diagrammatically the renormalization of the electron-spin interaction or vertex in a two-dimensional one-band Hubbard model with spin-fluctuation momentum transfer ${\vv q}=(π,π)$. We find that the renormalized electron-spin vertex decreases quite generally with decreasing temperature at all doping densities. As a combination of two concurring effects, i.e. the decrease of the vertex and the increase of the spin susceptibility, the effective pairing interaction increases with lowering temperature in the intermediate-correlation regime, but {\it flattens off} in …
We review the diagrammatic, conserving theory for quantum impurities with strong on-site repulsion. The method is based on auxiliary particle technique, where Wick's theorem is valid, which opens up the possibility for generalizations to more complicated situations. An analysis in terms of the perturbative renormalization group (RG) shows that on the level of the Conserving T--matrix Approximation the theory correctly describes the RG flow, including the non-scaling of potential scattering terms and the correct Kondo temperature.
Modifying the conventional spin-wave theory in a novel manner based on the Wick decomposition, we present an elaborate thermodynamics of square-lattice quantum antiferromagnets. Our scheme is no longer accompanied by the notorious problem of an artificial transition to the paramagnetic state inherent in modified spin waves in the Hartree-Fock approximation. In the cases of spin $\frac{1}{2}$ and spin $1$, various modified-spin-wave findings for the internal energy, specific heat, static uniform susceptibility, and dynamic structure factor are not only numerically compared with quantum Monte Ca…
In the present paper, we study a system of doped antiferromagnet in three dimensions at finite temperatures by using the t-J model, a canonical model of strongly-correlated electrons. We employ the slave-fermion representation of electrons in which an electron is described as a composite of a charged spinless holon and a chargeless spinon. We introduce two kinds of U(1) gauge fields on links as auxiliary fields, one describing resonating valence bonds of antiferromagnetic nearest-neighbor spin pairs and the other for nearest-neighbor hopping amplitudes of holons and spinons in the ferromagneti…
The 2D half-filled Kondo lattice model with exchange J and nearest neighbor hopping t is considered. It is shown that this model belongs to a class of Hamiltonians for which zero-temperature auxiliary field Monte Carlo methods may be efficiently applied. We compute the staggered moment, spin and quasiparticle gaps on lattice sizes up to 12 X 12. The competition between the RKKY interaction and Kondo effect leads to a continuous quantum phase transition between antiferromagnetic and spin-gaped insulators. This transition occurs at J/t = 1.45 \pm 0.05.
Quantum cluster theories are a set of approaches for the theory of correlated and disordered lattice systems, which treat correlations within the cluster explicitly, and correlations at longer length scales either perturbatively or within a mean-field approximation. These methods become exact when the cluster size diverges, and most recover the corresponding (dynamical) mean-field approximation when the cluster size becomes one. Here we will review systematic dynamical cluster simulations of the two-dimensional Hubbard model, that display phenomena remarkably similar to those found in the cupr…
We study the ground state properties of the two-dimensional spin-1/2 J_1-J_2-Heisenberg model on a square lattice, within diagrammatic approximations using an auxiliary fermion formulation with exact projection. In a first approximation we assume a phenomenological width of the pseudofermion spectral function to calculate the magnetization, susceptibilities and the spin correlation length within RPA, demonstrating the appearance of a paramagnetic phase between the Neel ordered and Collinear ordered phases, at sufficiently large pseudo fermion damping. Secondly we use a Functional Renormalizati…
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 …
The nearest-neighbor quantum-antiferromagnetic (AF) Heisenberg model for spin 1/2 on a two-dimensional square lattice is studied in the auxiliary-fermion representation. Expressing spin operators by canonical fermionic particles requires a constraint on the fermion charge Q=1 on each lattice site, which is imposed approximately through the thermal average. The resulting interacting fermion system is first treated in mean-field theory (MFT), which yields an AF ordered ground state and spin waves in quantitative agreement with conventional spin-wave theory. At finite temperature a self-consisten…
In the limit of infinite spatial dimensions a thermodynamically consistent theory, which is valid for arbitrary value of the Coulombic interaction ($U<\infty$), is built for the Hubbard model when the total auxiliary single-site problem exactly splits into four subspaces with different ``vacuum states''. Some analytical results are given for the Hartree-Fock approximation when the 4-pole structure for Green's function is obtained: two poles describe contribution from the Fermi liquid component, which is ferromagnetic and dominant for small electron and hole concentrations (``overdoped case'' o…
Using recent advances in auxiliary-field quantum Monte Carlo techniques and the phaseless approximation to control the sign/phase problem, we determine the equation of state in the ground state of the two-dimensional repulsive single-band Hubbard model at intermediate interactions. Shell effects are eliminated and finite-size effects are greatly reduced by boundary condition integration. Spin-spin correlation functions and structure factors are also calculated. In lattice sizes up to $16\times 16$, the results show signal for phase-separation. Upon doping, the system separates into one phase o…
The repulsive Fermi Hubbard model on the square lattice has a rich phase diagram near half-filling (corresponding to the particle density per lattice site $n=1$): for $n=1$ the ground state is an antiferromagnetic insulator, at $0.6 < n \lesssim 0.8$, it is a $d_{x^2-y^2}$-wave superfluid (at least for moderately strong interactions $U \lesssim 4t$ in terms of the hopping $t$), and the region $1-n \ll 1$ is most likely subject to phase separation. Much of this physics is preempted at finite temperatures and to an extent driven by strong magnetic fluctuations, their quantitative characteristics…
We derive a variational cluster approximation for Heisenberg spin systems at finite temperature based on the ideas of the self-energy functional theory by Potthoff for fermionic and bosonic systems with local interactions. Partitioning the real system into a set of clusters, we find an analytical expression for the auxiliary free energy, depending on a set of variational parameters defined on the cluster, whose stationary points provide approximate solutions from which the thermodynamics of spin models can be obtained. We explicitly describe the technical details of how to evaluate the free en…
We implement an extension of the pseudofermion functional renormalization group (PFFRG) method for quantum spin systems that takes into account two-loop diagrammatic contributions. An efficient numerical treatment of the additional terms is achieved within a nested graph construction which recombines different one-loop interaction channels. In order to be fully self consistent with respect to self-energy corrections we also include certain three-loop terms of Katanin type. We first apply this formalism to the antiferromagnetic $J_1$-$J_2$ Heisenberg model on the square lattice and benchmark ou…
We develop a new method that allows us to map models of interacting fermions onto bosonic models describing collective excitations in an arbitrary dimension. This mapping becomes exact in the thermodynamic continuous time limit. The boson models can be written either in the form of a model of non-interacting bosons in a fluctuating auxiliary field or in the form of a superfield theory of interacting bosons. We show how one can study the latter version using perturbation theory. Using the developed diagrammatic technique we compared the first two orders of perturbation theory with the correspon…
The ability to accurately predict the finite temperature properties of realistic quantum solids is central to uncovering new phases and engineering materials with novel properties. Nonetheless, there remain comparatively few many-body techniques capable of elucidating the finite temperature physics of solids from first principles. In this work, we take a significant step towards developing such a technique by generalizing our previous, fully ab initio finite temperature Auxiliary Field Quantum Monte Carlo (FT-AFQMC) method to model periodic solids and employing it to uncover the finite tempera…
The purpose of the present paper is two-fold. On the one hand, we review some recent studies on the low-temperature strong-field thermodynamic properties of frustrated quantum spin antiferromagnets which admit the so-called localized-magnon eigenstates. One the other hand, we provide some complementary new results. We focus on the linear independence of the localized-magnon states, the estimation of their degeneracy with the help of auxiliary classical lattice-gas models and the analysis of the contribution of these states to thermodynamics.
Competing and intertwined orders including inhomogeneous patterns of spin and charge are observed in many correlated electron materials, such as high-temperature superconductors. Introducing a new development of the constrained-path auxiliary-field quantum Monte Carlo (AFQMC) method, we study the interplay between thermal and quantum fluctuations in the two-dimensional Hubbard model. We obtain an accurate and systematic characterization of the evolution of the spin and charge correlations as a function of temperature $T$ and how it connects to the ground state, at three representative doping l…
We investigate the ground state phase diagram of an extended Hubbard model with $π$-flux hopping term at half-filling on a square lattice, with unbiased large-scale auxiliary-field quantum Monte Carlo simulations. As a function of interaction strength, there emerges an intermediate phase which realizes two interaction-driven quantum critical points, with the first between the Dirac semimetal and an insulating phase of weak valence bond solid (VBS) order, and the second separating the VBS order and an antiferromagnetic insulating phase. These intriguing quantum critical points are respectively …
Finite-temperature quantum Monte Carlo study of Dirac quantum criticality: Algorithmic advances and comprehensive analysis
Institute of Modern Physics, Northwest University（西北大学现代物理研究所）；Hefei National Laboratory（合肥国家实验室）；School of Physics, Northwest University（西北大学物理学院）；Shaanxi Key Laboratory for Theoretical Physics Frontiers（陕西理论物理前沿重点实验室）；Fundamental Discipline Research Center for Quantum Science and Technology of Shaanxi Province（陕西省量子科学与技术基础学科研究中心）
