Real-Frequency Response Functions at Finite Temperature.

Building on previous developments [A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlanc, Phys. Rev. B 99, 035120 (2019); PRBMDO2469-995010.1103/PhysRevB.99.035120A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlancPhys. Rev. B101, 125109 (2020); PRBMDO2469-995010.1103/PhysRevB.101.125109A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlancPhys. Rev. B102, 045115 (2020)PRBMDO2469-995010.1103/PhysRevB.102.045115, B. Holm and U. von Barth, Phys. Rev. B 57, 2108 (1998)PRBMDO0163-182910.1103/PhysRevB.57.2108, J. Vicicevic and M. Ferrero, Phys. Rev. B 101, 075113 (2020)PRBMDO2469-995010.1103/PhysRevB.101.075113], we show that the diagrammatic Monte Carlo technique allows us to compute finite-temperature response functions directly on the real-frequency axis within any field-theoretical formulation of the interacting fermion problem. There are no limitations on the type and nature of the system's action or whether partial summation and self-consistent treatment of certain diagram classes are used. In particular, by eliminating the need for numerical analytic continuation from a Matsubara representation, our scheme allows us to study spectral densities of arbitrary complexity with controlled accuracy in models with frequency-dependent effective interactions. For illustrative purposes we consider the problem of the plasmon linewidth in a homogeneous electron gas (jellium).

Extended Crossover from a Fermi Liquid to a Quasiantiferromagnet in the Half-Filled 2D Hubbard Model.

The ground state of the Hubbard model with nearest-neighbor hopping on the square lattice at half filling is known to be that of an antiferromagnetic (AFM) band insulator for any on-site repulsion. At finite temperature, the absence of long-range order makes the question of how the interaction-driven insulator is realized nontrivial. We address this problem with controlled accuracy in the thermodynamic limit using self-energy diagrammatic determinant Monte Carlo and dynamical cluster approximation methods and show that development of long-range AFM correlations drives an extended crossover from Fermi liquid to insulating behavior in the parameter regime that precludes a metal-to-insulator transition. The intermediate crossover state is best described as a non-Fermi liquid with a partially gapped Fermi surface.

Deconfined criticality flow in the Heisenberg model with ring-exchange interactions.

Quantum transition points in the J-Q model--the test bed of the deconfined critical point theory--and the SU(2)-symmetric discrete noncompact CP(1) representation of the deconfined critical action are directly compared by the flowgram method. We find that the flows of two systems coincide in a broad region of linear system sizes (10 < L < 50 for the J-Q model), implying that the deconfined critical point theory correctly captures the mesoscopic physics of competition between the antiferromagnetic and valence-bond orders in quantum spin systems. At larger sizes, however, we observe significant deviations between the two flows which both demonstrate strong violations of scale invariance. This reliably rules out the second-order transition scenario in at least one of the two models and suggests the most likely explanation for the nature of the transition in the J-Q model.

Phase diagram of the commensurate two-dimensional disordered Bose-Hubbard model.

We establish the full ground state phase diagram of the disordered Bose-Hubbard model in two dimensions at a unity filling factor via quantum Monte Carlo simulations. Similarly to the three-dimensional case we observe extended superfluid regions persisting up to extremely large values of disorder and interaction strength which, however, have small superfluid fractions and thus low transition temperatures. In the vicinity of the superfluid-insulator transition of the pure system, we observe an unexpectedly weak--almost not resolvable--sensitivity of the critical interaction to the strength of (weak) disorder.

Criticality in trapped atomic systems.

We discuss generic limits posed by the trap in atomic systems on the accurate determination of critical parameters for second-order phase transitions, from which we deduce optimal protocols to extract them. We show that under current experimental conditions the in situ density profiles are barely suitable for an accurate study of critical points in the strongly correlated regime. Contrary to recent claims, the proper analysis of time-of-fight images yields critical parameters accurately.

Berezinskii-Kosterlitz-Thouless transition in two-dimensional dipole systems.

The superfluid to normal fluid transition of dipolar bosons in two dimensions is studied in a broad density range by using path integral Monte Carlo simulations and summarized in the phase diagram. While at low densities we find good agreement with the universal results depending only on the scattering length a{s}, at moderate and high densities the transition temperature is strongly affected by interactions and the excitation spectrum of quasiparticles. The results are expected to be of relevance to dipolar atomic and molecular systems and indirect excitons in quantum wells.

Sharp transition for single polarons in the one-dimensional Su-Schrieffer-Heeger model.

We study a single polaron in the Su-Schrieffer-Heeger (SSH) model using four different techniques (three numerical and one analytical). Polarons show a smooth crossover from weak to strong coupling, as a function of the electron-phonon coupling strength λ, in all models where this coupling depends only on phonon momentum q. In the SSH model the coupling also depends on the electron momentum k; we find it has a sharp transition, at a critical coupling strength λ(c), between states with zero and nonzero momentum of the ground state. All other properties of the polaron are also singular at λ=λ(c). This result is representative of all polarons with coupling depending on k and q, and will have important experimental consequences (e.g., in angle-resolved photoemission spectroscopy and conductivity experiments).

Absence of a direct superfluid to mott insulator transition in disordered bose systems.

We prove the absence of a direct quantum phase transition between a superfluid and a Mott insulator in a bosonic system with generic, bounded disorder. We also prove the compressibility of the system on the superfluid-insulator critical line and in its neighborhood. These conclusions follow from a general theorem of inclusions, which states that for any transition in a disordered system, one can always find rare regions of the competing phase on either side of the transition line. Quantum Monte Carlo simulations for the disordered Bose-Hubbard model show an even stronger result, important for the nature of the Mott insulator to Bose glass phase transition: the critical disorder bound Delta(c) corresponding to the onset of disorder-induced superfluidity, satisfies the relation Delta(c)>Eg/2, with Eg/2 the half-width of the Mott gap in the pure system.

Underlying mechanism for the giant isochoric compressibility of solid (4)He: superclimb of dislocations[ corrected].

In the experiment on superfluid transport in solid 4He [Phys. Rev. Lett. 100, 235301 (2008)], Ray and Hallock observed an anomalously large isochoric compressibility: the supersolid samples demonstrated a significant and apparently spatially uniform response of density and pressure to chemical potential, applied locally through Vycor "electrodes." We propose that the effect is due to superclimb: edge dislocations can climb because of mass transport along superfluid cores. We corroborate the scenario by ab initio simulations of an edge dislocation in solid 4He at T = 0.5 K. We argue that at low temperature the effect must be suppressed due to a crossover to the smooth dislocation.

Binding of a 3He impurity to a screw dislocation in solid 4He.

Using first-principles simulations for the probability density of finding a 3He atom in the vicinity of the screw dislocation in solid 4He, we determine the binding energy to the dislocation nucleus E(B)=0.8+/-0.1 K and the density of localized states at larger distances. The specific heat due to 3He features a peak similar to the one observed in recent experiments, and our model can also account for the observed increase in shear modulus at low temperature. We further discuss the role of 3He in the picture of superfluid defects.

Expansion of a quantum gas released from an optical lattice.

We analyze the interference pattern produced by ultracold atoms released from an optical lattice, commonly interpreted as the momentum distributions of the trapped quantum gas. We show that for finite times of flight the resulting density distribution can, however, be significantly altered, similar to a near-field diffraction regime in optics. We illustrate our findings with a simple model and realistic quantum Monte Carlo simulations for bosonic atoms and compare the latter to experiments.

Local stress and superfluid properties of solid 4He.

We provide a semiquantitative tool, derived from first-principles simulations, for answering the question of whether certain types of defects in solid 4He support mass superflow. Although ideal crystals of 4He are not supersolid, the gap for vacancy creation closes when applying a moderate stress. While a homogeneous system becomes unstable at this point, the stressed core of crystalline defects (dislocations and grain boundaries) can turn superfluid.

Deconfined criticality: generic first-order transition in the SU(2) symmetry case.

Monte Carlo simulations of the SU(2)-symmetric deconfined critical point action reveal strong violations of scale invariance for the deconfinement transition. We find compelling evidence that the generic runaway renormalization flow of the gauge coupling is to a weak first-order transition, similar to the case of U(1) x U(1) symmetry. Our results imply that recent numeric studies of the Nèel antiferromagnet to valence bond solid quantum phase transition in SU(2)-symmetric models were not accurate enough in determining the nature of the transition.

Luttinger liquid in the core of a screw dislocation in helium-4.

On the basis of first-principles Monte Carlo simulations we find that the screw dislocation along the hexagonal axis of an hcp 4He crystal features a superfluid (at T-->0) core. This is the first example of a regular quasi-one-dimensional supersolid--the phase featuring both translational and superfluid orders, and one of the cleanest cases of a Luttinger-liquid system. In contrast, the same type of screw dislocation in solid H2 is insulating.

Superfluidity of grain boundaries in solid 4He.

By large-scale quantum Monte Carlo simulations we show that grain boundaries in 4He crystals are generically superfluid at low temperature, with a transition temperature of the order of approximately 0.5 K at the melting pressure; nonsuperfluid grain boundaries are found only for special orientations of the grains. We also find that close vicinity to the melting line is not a necessary condition for superfluid grain boundaries, and a grain boundary in direct contact with the superfluid liquid at the melting curve is found to be mechanically stable and the grain-boundary superfluidity observed by Sasaki et al. [Science 313, 1098 (2006)10.1126/science.1130879] is not just a crack filled with superfluid.

Worm algorithm and diagrammatic Monte Carlo: a new approach to continuous-space path integral Monte Carlo simulations.

A detailed description is provided of a new worm algorithm, enabling the accurate computation of thermodynamic properties of quantum many-body systems in continuous space, at finite temperature. The algorithm is formulated within the general path integral Monte Carlo (PIMC) scheme, but also allows one to perform quantum simulations in the grand canonical ensemble, as well as to compute off-diagonal imaginary-time correlation functions, such as the Matsubara Green function, simultaneously with diagonal observables. Another important innovation consists of the expansion of the attractive part of the pairwise potential energy into elementary (diagrammatic) contributions, which are then statistically sampled. This affords a complete microscopic account of the long-range part of the potential energy, while keeping the computational complexity of all updates independent of the size of the simulated system. The computational scheme allows for efficient calculations of the superfluid fraction and off-diagonal correlations in space-time, for system sizes which are orders of magnitude larger than those accessible to conventional PIMC. We present illustrative results for the superfluid transition in bulk liquid 4He in two and three dimensions, as well as the calculation of the chemical potential of hcp 4He.

Fate of vacancy-induced supersolidity in 4He.

The supersolid state of matter, exhibiting nondissipative flow in solids, has been elusive for 35 years. The recent discovery of a nonclassical moment of inertia in solid 4He by Kim and Chan provided the first experimental evidence, although the interpretation in terms of supersolidity of the ideal crystal phase remains a subject to debate. Using quantum Monte Carlo methods we investigate the long-standing question of vacancy-induced superflow and find that vacancies in a 4He crystal phase separate instead of forming a supersolid. On the other hand, nonequilibrium vacancies relaxing on defects of polycrystalline samples could provide an explanation for the experimental observations.

Optical conductivity of the Fröhlich polaron.

We present accurate results for optical conductivity of the three dimensional Fröhlich polaron in all coupling regimes. The systematic-error free diagrammatic quantum Monte Carlo method is employed where the Feynman graphs for the momentum-momentum correlation function in imaginary time are summed up. The real-frequency optical conductivity is obtained by the analytic continuation with stochastic optimization. We compare numerical data with available perturbative and nonperturbative approaches to the optical conductivity and show that the picture of sharp resonances due to relaxed excited states in the strong-coupling regime is "washed out" by large broadening of these states. As a result, the spectrum contains only a single-maximum broad peak with peculiar shape and a shoulder.

Frustrated spin model as a hard-sphere liquid.

We show that one-dimensional topological objects (kinks) are natural degrees of freedom for an antiferromagnetic Ising model on a triangular lattice. Its ground states and the coexistence of spin ordering with an extensive zero-temperature entropy can easily be understood in terms of kinks forming a hard-sphere liquid. Using this picture we explain effects of quantum spin dynamics on that frustrated model, which we also study numerically.

Critical temperature shift in weakly interacting Bose gas.

With a high-performance Monte Carlo algorithm we study the interaction-induced shift of the critical point in weakly interacting three-dimensional /psi/(4) theory (which includes quantum Bose gas). In terms of critical density, n(c), mass, m, interaction, U, and temperature, T, this shift is universal: Deltan(c)(T) = -Cm(3)T(2)U, the constant C found to be equal to 0.0140+/-0.0005. For quantum Bose gas with the scattering length a this implies DeltaT(c)/T(c) = C(0)an(1/3), with C(0) = 1.29+/-0.05.