Quantum Monte Carlo Simulations Research Articles

Quantum Slush State in Rydberg Atom Arrays.

In this Letter, we propose an exotic quantum state that does not order at zero temperature in a Rydberg atom array with antiblockade mechanism. By performing an unbiased large-scale quantum MonteCarlo simulation, we investigate a minimal model with facilitated excitation in a disorder-free system. At zero temperature, this model exhibits a heterogeneous structure of liquid and glass mixture. This state, dubbed quantum slush state, features a quasi-long-range order with an algebraic decay for its correlation function, and is different from most well-established quantum phases of matter.

From structure to surface tension of small silicon clusters by Quantum Monte Carlo simulations

From structure to surface tension of small silicon clusters by Quantum Monte Carlo simulations

Effective theory for graphene nanoribbons with junctions

Graphene nanoribbons are a promising candidate for fault-tolerant quantum electronics. In this scenario, qubits are realized by localized states that can emerge on junctions in hybrid ribbons formed by two armchair nanoribbons of different widths. We derive an effective theory based on a tight-binding ansatz for the description of hybrid nanoribbons and use it to make accurate predictions of the energy gap and nature of the localization in various hybrid nanoribbon geometries. We use quantum Monte Carlo simulations to demonstrate that the effective theory remains applicable in the presence of Hubbard interactions. We discover, in addition to the well-known localizations on junctions, which we call “Fuji”, a new type of “Kilimanjaro” localization smeared out over a segment of the hybrid ribbon. We show that Fuji localizations in hybrids of width N and N+2 armchair nanoribbons occur around symmetric junctions if and only if N(mod3)=1, while edge-aligned junctions never support strong localization. This behavior cannot be explained relying purely on the topological Z2 invariant, which has been believed to be the origin of the localizations to date. Published by the American Physical Society 2024

Quantum Monte Carlo simulation of the 3D Ising transition on the fuzzy sphere

We present a numerical quantum Monte Carlo (QMC) method for simulating the 3D phase transition on the recently proposed fuzzy sphere [Phys. Rev. X 13, 021009 (2023)]. By introducing an additional SU(2) layer degree of freedom, we reformulate the model into a form suitable for sign-problem-free QMC simulation. From the finite-size-scaling, we show that this QMC-friendly model undergoes a quantum phase transition belonging to the 3D Ising universality class, and at the critical point we compute the scaling dimensions from the state-operator correspondence, which largely agrees with the prediction from the conformal field theory. These results pave the way to construct sign-problem-free models for QMC simulations on the fuzzy sphere, which could advance the future study on more sophisticated criticalities.

Unconventional superconductivity and charge ordering in an extended ionic Hubbard model on the triangular lattice

Unconventional superconductivity and charge ordering in an extended ionic Hubbard model on the triangular lattice

Quantum Monte Carlo study of thin parahydrogen films on graphite

The low-temperature properties of one and two layers of parahydrogen adsorbed on graphite are investigated theoretically through Quantum Monte Carlo simulations. We adopt a microscopic model that explicitly includes the corrugation of the substrate. We study the phase diagram of a monolayer up to second layer promotion, and the possible occurrence of superfluidity in the second layer. We obtain results down to a temperature as low as 8 mK. We find second-layer promotion to occur at a considerably greater coverage than obtained in previous calculations and estimated experimentally; moreover, we find no evidence of a possible finite superfluid response in the second layer, disproving recent theoretical predictions.

Fourier-Matsubara series expansion for imaginary-time correlation functions.

A Fourier-Matsubara series expansion is derived for imaginary-time correlation functions that constitutes the imaginary-time generalization of the infinite Matsubara series for equal-time correlation functions. The expansion is consistent with all known exact properties of imaginary-time correlation functions and opens up new avenues for the utilization of quantum Monte Carlo simulation data. Moreover, the expansion drastically simplifies the computation of imaginary-time density-density correlation functions with the finite temperature version of the self-consistent dielectric formalism. Its existence underscores the utility of imaginary-time as a complementary domain for many-body physics.

Effective model for superconductivity in magic-angle graphene

We carry out large-scale quantum Monte Carlo simulations of a candidate field theory for the onset of superconductivity in magic-angle twisted bilayer graphene. The correlated insulating state at charge neutrality spontaneously breaks U(1) Moiré valley symmetry. Owing to the topological nature of the bands, skyrmion defects of the order parameter carry charge 2e and condense upon doping. In our calculations we encode the U(1) symmetry by an internal degree of freedom such that it is not broken upon lattice regularization. Furthermore, the skyrmion carries the same charge. The nature of the doping-induced phase transitions depends on the strength of the easy-plane anisotropy that reduces the SU(2) valley symmetry to U(1)×Z2. For large anisotropy, we observe two distinct transitions separated by phase coexistence. While the insulator to superconducting transition is of mean-field character, the U(1) transition is consistent with three-dimensional XY criticality. Hence, the coupling between the gapless charge excitations of the superconducting phase and the XY order parameter is irrelevant. At small anisotropy, we observe a first-order transition characterized by phase separation. Published by the American Physical Society 2024

Suppression of polaron self-localization by correlations

We investigate self-localization of a polaron in a homogeneous Bose-Einstein condensate in one dimension. This effect, where an impurity is trapped by the deformation that it causes in the surrounding Bose gas, has been first predicted by mean-field calculations, but has not been seen in experiments. We study the system in one dimension, where, according to the mean-field approximation, the self-localization effect is particularly robust and present for arbitrarily weak impurity-boson interactions. We address the question whether self-localization is a real effect by developing a variational method which incorporates impurity-boson correlations nonperturbatively and solving the resulting inhomogeneous correlated polaron equations. We find that correlations inhibit self-localization except for very strongly repulsive or attractive impurity-boson interactions. Our prediction for the critical interaction strength for self-localization agrees with a sharp drop of the inverse effective mass found in quantum Monte Carlo simulations of polarons in one dimension. Published by the American Physical Society 2024

Magnetic short-range order and Griffiths-like phase in the S-1/2 spin-dimer ferromagnet BaCu(SeO3)2

Magnetic short-range order and Griffiths-like phase in the S-1/2 spin-dimer ferromagnet BaCu(SeO3)2

Disorder Operator and Rényi Entanglement Entropy of Symmetric Mass Generation.

The "symmetric mass generation" (SMG) quantum phase transition discovered in recent years has attracted great interest from both condensed matter and high energy theory communities. Here, interacting Dirac fermions acquire a gap without condensing any fermion bilinear mass term or any concomitant spontaneous symmetry breaking. It is hence beyond the conventional Gross-Neveu-Yukawa-Higgs paradigm. One important question we address in this Letter is whether the SMG transition corresponds to a true unitary conformal field theory. We employ the sharp diagnosis including the scaling of disorder operator and Rényi entanglement entropy in large-scale lattice model quantum MonteCarlo simulations. Our results strongly suggest that the SMG transition is indeed an unconventional quantum phase transition and it should correspond to a true (2+1)d unitary conformal field theory.

Intrinsic Room-Temperature Ferromagnetism in New Halide Perovskite AgCrX3 (X: F, Cl, Br, I) Using Ab Initio and Monte Carlo Simulations.

Herein, we present a detailed comparative study of the structural, elastic, electronic, and magnetic properties of a series of new halide perovskite AgCrX3 (X: F, Cl, Br, I) crystal structures using density functional theory, mean-field theory (MFT), and quantum Monte Carlo (MC) simulations. As demonstrated by the negative formation energy and Born-Huang stability criteria, the suggested perovskite compounds show potential stability in the cubic crystal structure. The materials are ductile because the Pugh's ratio is greater than 1.75, and the Cauchy pressure (C12-C44) is positive. The ground state magnetic moments of the compound were calculated as 3.70, 3.91, 3.92, and 3.91 μB for AgCrF3, AgCrCl3, AgCrBr3, and AgCrI3, respectively. The GGA + SOC computed spin-polarized electronic structures reveal ferromagnetism and confirm the metallic character in all of these compounds under consideration. These characteristics are robust under a ±3% strained lattice constant. Using relativistic pseudopotentials, the total energy is calculated, which yields that the single ion anisotropy is 0.004 meV and the z-axis is the hard-axis in the series of AgCrX3 (X: F, Cl, Br, and I) compounds. Further, to explore room-temperature intrinsic ferromagnetism, we considered ferromagnetic and antiferromagnetic interactions of the magnetic ions in the compounds by considering a supercell with 2 × 2 × 2 dimensions. The transition temperature is estimated by two models, namely, MFT and MC simulations. The calculated Curie temperatures using MC simulations are 518.35, 624.30, 517.94, and 497.28 K, with ±5% error for AgCrF3, AgCrCl3, AgCrBr3, and AgCrI3 compounds, respectively. Our results suggest that halide perovskite AgCrX3 compounds are promising materials for spintronic nanodevices at room temperature and provide new recommendations. For the first time, we report results for novel halide perovskite compounds based on Ag and Cr atoms.

Quantum Monte Carlo simulations for financial risk analytics: scenario generation for equity, rate, and credit risk factors

Monte Carlo (MC) simulations are widely used in financial risk management, from estimating value-at-risk (VaR) to pricing over-the-counter derivatives. However, they come at a significant computational cost due to the number of scenarios required for convergence. If a probability distribution is available, Quantum Amplitude Estimation (QAE) algorithms can provide a quadratic speed-up in measuring its properties as compared to their classical counterparts. Recent studies have explored the calculation of common risk measures and the optimisation of QAE algorithms by initialising the input quantum states with pre-computed probability distributions. If such distributions are not available in closed form, however, they need to be generated numerically, and the associated computational cost may limit the quantum advantage. In this paper, we bypass this challenge by incorporating scenario generation – i.e. simulation of the risk factor evolution over time to generate probability distributions – into the quantum computation; we refer to this process as Quantum MC (QMC) simulations. Specifically, we assemble quantum circuits that implement stochastic models for equity (geometric Brownian motion), interest rate (mean-reversion models), and credit (structural, reduced-form, and rating migration credit models) risk factors. We then integrate these models with QAE to provide end-to-end examples for both market and credit risk use cases.

Half-filled extended Hubbard model on a square lattice: Phase boundaries from determinant quantum Monte Carlo simulations

Half-filled extended Hubbard model on a square lattice: Phase boundaries from determinant quantum Monte Carlo simulations

Enhancing the inhibition action of acetamide with iodide ions for mild steel corrosion in 0.5 M H2SO4 environment

The inhibitory activity of acetamide and iodide ions was assessed at various concentrations towards mild steel corrosion in 0.5 M H2SO4 solution, using electrochemical impedance spectroscopy (EIS) and weight loss studies. SEM (scanning electron microscope) and FTIR analysis were used to investigate corresponding mild steel surfaces. The experimental findings are generally in agreement and show that KI and acetamide have a beneficial synergistic effect that could successfully prevent mild steel from corroding. The inhibitory mechanism of acetamide on the steel surface was further clarified using quantum chemical calculations and Monte Carlo simulation.

Revisiting the Vashishta-Singwi dielectric scheme for the warm dense uniform electron fluid

The finite temperature version of the Vashishta-Singwi (VS) dielectric scheme for the paramagnetic warm dense uniform electron fluid is revisited correcting for an earlier thermodynamic derivative error. The VS scheme handles quantum mechanical effects at the level of the random phase approximation and treats correlations via the density expansion of a generalized Singwi-Tosi-Land-Sjölander (STLS) closure that inserts a parameter determined by enforcing the compressibility sum rule. Systematic comparison with quasiexact results, based on quantum Monte Carlo simulations, reveals a structural superiority of the VS scheme towards strong coupling and a thermodynamic superiority of the STLS scheme courtesy of a favorable cancellation of errors. Guidelines are provided for the construction of dielectric schemes that are expected to be more accurate but computationally costly. Published by the American Physical Society 2024

Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics

AbstractWe study the structural phase transition, originally associated with the highest superconducting critical temperature Tc measured in high-pressure sulfur hydride. A quantitative description of its pressure dependence has been elusive for any ab initio theory attempted so far, raising questions on the actual mechanism leading to the maximum of Tc. Here, we estimate the critical pressure of the hydrogen bond symmetrization in the Im$$\bar{3}$$ 3 ¯ m structure, by combining density functional theory and quantum Monte Carlo simulations for electrons with path integral molecular dynamics for quantum nuclei. We find that the Tc maximum corresponds to pressures where local dipole moments dynamically form on the hydrogen sites, as precursors of the ferroelectric Im$$\bar{3}$$ 3 ¯ m-R3m transition, happening at lower pressures. For comparison, we also apply the self-consistent harmonic approximation, whose ferroelectric critical pressure lies in between the ferroelectric transition estimated by path integral molecular dynamics and the local dipole formation. Nuclear quantum effects play a major role in a significant reduction (≈50 GPa) of the classical ferroelectric transition pressure at 200 K and in a large isotope shift (≈25 GPa) upon hydrogen-to-deuterium substitution of the local dipole formation pressure, in agreement with the corresponding change in the Tc maximum location.

Field-controlled multicritical behavior and emergent universality in fully frustrated quantum magnets

Phase transitions in condensed matter are a source of exotic emergent properties. We study the fully frustrated bilayer Heisenberg antiferromagnet to demonstrate that an applied magnetic field creates a previously unknown emergent criticality. The quantum phase diagram contains four states with distinctly different symmetries, all but one pair separated by first-order transitions. We show by quantum Monte Carlo simulations that the thermal phase diagram is dominated by a wall of discontinuities extending between the dimer-triplet phases and the singlet-containing phases. This wall is terminated at finite temperatures by a critical line, which becomes multicritical where the Berezinskii-Kosterlitz-Thouless (BKT) transition of the dimer-triplet antiferromagnet and the thermal Ising transition of the singlet-triplet crystal phase also terminate. The combination of merging symmetries leads to a 4-state Potts universality not contained in the microscopic Hamiltonian, which we interpret within the Ashkin-Teller model. Our results represent a systematic step in understanding emergent phenomena in quantum magnetic materials, including the “Shastry-Sutherland compound” SrCu2(BO3)2.

Tilted Dirac superconductor at quantum criticality: restoration of Lorentz symmetry

Lorentz symmetry appears as a quite robust feature of the strongly interacting Dirac materials even though the lattice interactions break such a symmetry. We here demonstrate that the Lorentz symmetry is restored at the quantum-critical point (QCP) separating the tilted Dirac semimetal, breaking this symmetry already at the noninteracting level, from a gapped s-wave superconducting instability. To this end, we employ a one-loop ϵ = (3 − D)-expansion close to the D = 3 upper critical dimension of the corresponding Gross-Neveu-Yukawa field theory. In particular, we show that the tilt parameter is irrelevant and ultimately vanishes at the QCP separating the two phases. In fact, as we argue here, such a Lorentz symmetry restoration may be generic for the strongly interacting tilted Dirac semimetals, irrespective of whether they feature mirror-symmetric or mirror-asymmetric tilting, and is also insensitive to whether the instability represents an insulator or a gapped superconductor. The proposed scenario can be tested in the quantum Monte Carlo simulations of the interacting tilted Dirac fermion lattice models.

Universal Features of Entanglement Entropy in the Honeycomb Hubbard Model.

The entanglement entropy is a unique probe to reveal universal features of strongly interacting many-body systems. In two or more dimensions these features are subtle, and detecting them numerically requires extreme precision, a notoriously difficult task. This is especially challenging in models of interacting fermions, where many such universal features have yet to be observed. In this Letter we tackle this challenge by introducing a new method to compute the Rényi entanglement entropy in auxiliary-field quantum MonteCarlo simulations, where we treat the entangling region itself as a stochastic variable. We demonstrate the efficiency of this method by extracting, for the first time, universal subleading logarithmic terms in a two-dimensional model of interacting fermions, focusing on the half-filled honeycomb Hubbard model at T=0. We detect the universal corner contribution due to gapless fermions throughout the Dirac semi-metal phase and at the Gross-Neveu-Yukawa critical point, where the latter shows a pronounced enhancement depending on the type of entangling cut. Finally, we observe the universal Goldstone mode contribution in the antiferromagnetic Mott insulating phase.