Showing papers on "Quantum Monte Carlo published in 2021"

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

Abstract: 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 testing grounds, 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 and explain, in particular, how quasiparticles can coexist with increasingly long-range antiferromagnetic correlations 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.

A resource efficient approach for quantum and classical simulations of gauge theories in particle physics

Abstract: Gauge theories establish the standard model of particle physics, and lattice gauge theory (LGT) calculations employing Markov Chain Monte Carlo (MCMC) methods have been pivotal in our understanding of fundamental interactions The present limitations of MCMC techniques may be overcome by Hamiltonian-based simulations on classical or quantum devices, which further provide the potential to address questions that lay beyond the capabilities of the current approaches However, for continuous gauge groups, Hamiltonian-based formulations involve infinite-dimensional gauge degrees of freedom that can solely be handled by truncation Current truncation schemes require dramatically increasing computational resources at small values of the bare couplings, where magnetic field effects become important Such limitation precludes one from `taking the continuous limit' while working with finite resources To overcome this limitation, we provide a resource-efficient protocol to simulate LGTs with continuous gauge groups in the Hamiltonian formulation Our new method allows for calculations at arbitrary values of the bare coupling and lattice spacing The approach consists of the combination of a Hilbert space truncation with a regularization of the gauge group, which permits an efficient description of the magnetically-dominated regime We use $2+1$ dimensional quantum electrodynamics as a benchmark example to demonstrate this efficient framework to achieve the continuum limit in LGTs This possibility is a key requirement to make quantitative predictions at the field theory level and offers the long-term perspective to utilise quantum simulations to compute physically meaningful quantities in regimes that are precluded to quantum Monte Carlo

Correlation-induced insulating topological phases at charge neutrality in twisted bilayer graphene

Abstract: Quantum Monte Carlo simulations of so-called ``magic angle'' twisted bilayer graphene reveal three novel insulating phases that may help elucidate the origin of unusual electronic behaviors in this material.

Momentum Space Quantum Monte Carlo on Twisted Bilayer Graphene

Abstract: We report an implementation of the momentum space quantum Monte Carlo (QMC) method on the interaction model for the twisted bilayer graphene (TBG) at integer fillings. The long-range Coulomb repulsion is treated exactly with the flat bands, spin and valley degrees of freedom of electrons taking into account. We prove the absence of the minus sign problem for QMC simulation at integer fillings when either the two valley or the two spin degrees of freedom are considered. By taking the realistic parameters of the twist angle and interlayer tunnelings into the simulation, we benchmark the QMC data with the exact band gap obtained at the chiral limit, to reveal the insulating ground states at the charge neutrality point (CNP). Then, with the exact Green's functions from QMC, we perform stochastic analytic continuation to obtain the first set of single-particle spectral function for the TBG model at CNP. Our momentum space QMC scheme therefore offers the controlled computation pathway for systematic investigation of the electronic states in realistic TBG model at various electron fillings.

Many-body factorization and position–momentum equivalence of nuclear short-range correlations

Abstract: While mean-field approximations, such as the nuclear shell model, provide a good description of many bulk nuclear properties, they fail to capture the important effects of nucleon–nucleon correlations such as the short-distance and high-momentum components of the nuclear many-body wave function1 Here, we study these components using the effective pair-based generalized contact formalism2,3 and ab initio quantum Monte Carlo calculations of nuclei from deuteron to 40Ca (refs 4–6) We observe a universal factorization of the many-body nuclear wave function at short distance into a strongly interacting pair and a weakly interacting residual system The residual system distribution is consistent with that of an uncorrelated system, showing that short-distance correlation effects are predominantly embedded in two-body correlations Spin- and isospin-dependent ‘nuclear contact terms’ are extracted in both coordinate and momentum space for different realistic nuclear potentials The contact coefficient ratio between two different nuclei shows very little dependence on the nuclear interaction model These findings thus allow extending the application of mean-field approximations to short-range correlated pair formation by showing that the relative abundance of short-range pairs in the nucleus is a long-range (that is, mean field) quantity that is insensitive to the short-distance nature of the nuclear force Effects of nucleon–nucleon correlations are studied with the generalized contact formalism and ab initio quantum Monte Carlo calculations For nuclei from deuteron to 40Ca, the many-body nuclear wave function is shown to factorize at short distances

Strongly Interacting Bosons in a Two-Dimensional Quasicrystal Lattice.

Abstract: Quasicrystals exhibit exotic properties inherited from the self-similarity of their long-range ordered, yet aperiodic, structure. The recent realization of optical quasicrystal lattices paves the way to the study of correlated Bose fluids in such structures, but the regime of strong interactions remains largely unexplored, both theoretically and experimentally. Here, we determine the quantum phase diagram of two-dimensional correlated bosons in an eightfold quasicrystal potential. Using large-scale quantum Monte Carlo calculations, we demonstrate a superfluid-to-Bose glass transition and determine the critical line. Moreover, we show that strong interactions stabilize Mott insulator phases, some of which have spontaneously broken eightfold symmetry. Our results are directly relevant to current generation experiments and, in particular, drive prospects to the observation of the still elusive Bose glass phase in two dimensions and exotic Mott phases.

Phases of the ( 2+1 ) Dimensional SO(5) Nonlinear Sigma Model with Topological Term

Abstract: We use the half-filled zeroth Landau level in graphene as a regularization scheme to study the physics of the SO(5) nonlinear sigma model subject to a Wess-Zumino-Witten topological term in 2+1 dimensions. As shown by Ippoliti et al. [Phys. Rev. B 98, 235108 (2019)PRBMDO2469-995010.1103/PhysRevB.98.235108], this approach allows for negative sign free auxiliary field quantum Monte Carlo simulations. The model has a single free parameter U_{0} that monitors the stiffness. Within the parameter range accessible to negative sign free simulations, we observe an ordered phase in the large U_{0} or stiff limit. Remarkably, upon reducing U_{0} the magnetization drops substantially, and the correlation length exceeds our biggest system sizes, accommodating 100 flux quanta. The implications of our results for deconfined quantum phase transitions between valence bond solids and antiferromagnets are discussed.

A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study.

Abstract: We investigate the viability of the phaseless finite-temperature auxiliary-field quantum Monte Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a model. Through comparisons with exact results and FT coupled cluster theory, we find that ph-FT-AFQMC is sufficiently accurate at high to intermediate electronic densities. We show, both analytically and numerically, that the phaseless constraint at FT is fundamentally different from its zero-temperature counterpart (i.e., ph-ZT-AFQMC), and generally, one should not expect ph-FT-AFQMC to agree with ph-ZT-AFQMC in the low-temperature limit. With an efficient implementation, we are able to compare exchange-correlation energies to the existing results in the thermodynamic limit and find that the existing parameterizations are highly accurate. In particular, we found that ph-FT-AFQMC exchange-correlation energies are in better agreement with a known parameterization than is restricted path-integral MC in the regime of Θ ≤ 0.5 and rs ≤ 2, which highlights the strength of ph-FT-AFQMC.

Amplitude Mode in Quantum Magnets via Dimensional Crossover.

Abstract: We investigate the amplitude (Higgs) mode associated with longitudinal fluctuations of the order parameter at the continuous spontaneous symmetry breaking phase transition. In quantum magnets, due to the fast decay of the amplitude mode into low-energy Goldstone excitations, direct observation of this mode represents a challenging task. By focusing on a quasi-one-dimensional geometry, we circumvent the difficulty and investigate the amplitude mode in a system of weakly coupled spin chains with the help of quantum Monte Carlo simulations, stochastic analytic continuation, and a chain-mean field approach combined with a mapping to the field-theoretic sine-Gordon model. The amplitude mode is observed to emerge in the longitudinal spin susceptibility in the presence of a weak symmetry-breaking staggered field. A conventional measure of the amplitude mode in higher dimensions, the singlet bond mode, is found to appear at a lower than the amplitude mode frequency. We identify these two excitations with the second (first) breather of the sine-Gordon theory, correspondingly. In contrast to higher-dimensional systems, the amplitude and bond order fluctuations are found to carry significant spectral weight in the quasi-1D limit.

Ionic polaron in a Bose-Einstein condensate

Abstract: The presence of strong interactions in a many-body quantum system can lead to a variety of exotic effects. Here we show that even in a comparatively simple setup consisting of a charged impurity in a weakly interacting bosonic medium the competition of length scales gives rise to a highly correlated mesoscopic state. Using quantum Monte Carlo simulations, we unravel its vastly different polaronic properties compared to neutral quantum impurities. Moreover, we identify a transition between the regime amenable to conventional perturbative treatment in the limit of weak atom-ion interactions and a many-body bound state with vanishing quasi-particle residue composed of hundreds of atoms. In order to analyze the structure of the corresponding states, we examine the atom-ion and atom-atom correlation functions which both show nontrivial properties. Our findings are directly relevant to experiments using hybrid atom-ion setups that have recently attained the ultracold regime. An impurity introduced to a many-body quantum environment gets dressed by excitations and it is of a particular interest to understand the limits of the quasi-particle description. The authors theoretically and numerically study an ionic impurity immersed in a weakly interacting gas of bosonic atoms and demonstrate the existence of two main phases of a polaronic regime for weak interactions, and a strongly correlated state with many bosons bound to the ion.

Quantum Monte Carlo Simulations of the 2D Su-Schrieffer-Heeger Model.

Abstract: Over the past several years, a new generation of quantum simulations has greatly expanded our understanding of charge density wave phase transitions in Hamiltonians with coupling between local phonon modes and the on-site charge density. A quite different, and interesting, case is one in which the phonons live on the bonds, and hence modulate the electron hopping. This situation, described by the Su-Schrieffer-Heeger (SSH) Hamiltonian, has so far only been studied with quantum Monte Carlo in one dimension. Here we present results for the 2D SSH model, show that a bond ordered wave (BOW) insulator is present in the ground state at half filling, and argue that a critical value of the electron-phonon coupling is required for its onset, in contradistinction with the 1D case where BOW exists for any nonzero coupling. We determine the precise nature of the bond ordering pattern, which has hitherto been controversial, and the critical transition temperature, which is associated with a spontaneous breaking of ${\mathcal{Z}}_{4}$ symmetry.

Quantum many-body simulations of the two-dimensional Fermi-Hubbard model in ultracold optical lattices

Abstract: Understanding quantum many-body states of correlated electrons is one main theme in modern condensed-matter physics. Given that the Fermi-Hubbard model, the prototype of correlated electrons, was recently realized in ultracold optical lattices, it is highly desirable to have controlled numerical methodology to provide precise finite-temperature results upon doping to directly compare with experiments. Here, we demonstrate the exponential tensor renormalization group (XTRG) algorithm [Chen et al., Phys. Rev. X 8, 031082 (2018)], complemented by independent determinant quantum Monte Carlo, offers a powerful combination of tools for this purpose. XTRG provides full and accurate access to the density matrix and thus various spin and charge correlations, down to an unprecedented low temperature of a few percent of the tunneling energy. We observe excellent agreement with ultracold fermion measurements at both half filling and finite doping, including the sign-reversal behavior in spin correlations due to formation of magnetic polarons, and the attractive hole-doublon and repulsive hole-hole pairs that are responsible for the peculiar bunching and antibunching behaviors of the antimoments.

Correlated insulating phases in the twisted bilayer graphene

Abstract: We review analytical and numerical studies of correlated insulating states in twisted bilayer graphene, focusing on real-space lattice models constructions and their unbiased quantum many-body solutions. We show that by constructing localized Wannier states for the narrow bands, the projected Coulomb interactions can be approximated by interactions of cluster charges with assisted nearest neighbor hopping terms. With the interaction part only, the Hamiltonian is $SU(4)$ symmetric considering both spin and valley degrees of freedom. In the strong coupling limit where the kinetic terms are neglected, the ground states are found to be in the $SU(4)$ manifold with degeneracy. The kinetic terms, treated as perturbation, break this large $SU(4)$ symmetry and propel the appearance of intervalley coherent state, quantum topological insulators and other symmetry-breaking insulating states. We first present the theoretical analysis of moire lattice model construction and then show how to solve the model with large-scale quantum Monte Carlo simulations in an unbiased manner. We further provide potential directions such that from the real-space model construction and its quantum many-body solutions how the perplexing yet exciting experimental discoveries in the correlation physics of twisted bilayer graphene can be gradually understood. This review will be helpful for the readers to grasp the fast growing field of the model study of twisted bilayer graphene.

Surface critical behavior of coupled Haldane chains

Abstract: The nonordinary surface transitions at the ($2+1$)-dimensional quantum critical point precluded in the corresponding classical critical point have been found recently. The mechanism of such behavior that is only found in dimerized Heisenberg models to date is still under debate. To illuminate the role of symmetry-protected topological (SPT) phases in inducing such nonordinary behaviors, we study a system on a two-dimensional square lattice consisting of interacting spin-1 Haldane chains, which has a genuine SPT phase---the Haldane phase---at weak interchain interactions and a quantum critical point, belonging to the classical three-dimensional (3D) O(3) universality class, to the N\'eel phase. Different from previously studied models, there is no dimerization in the current model. Cutting the system along the chain direction or perpendicular to the chain direction exposes two different surfaces. Using unbiased quantum Monte Carlo simulations, we find that the two different types of surfaces show completely different surface critical behaviors at the bulk critical point, resulting from different surface states in the SPT phase. For the system with surfaces along the chain direction, the surface critical behavior is of ordinary type of the bulk 3D O(3) critical point, while for the surfaces perpendicular to the chain direction, the surface critical behavior is nonordinary, consistent with nonordinary transitions found in dimerized Heisenberg models. Our numerical results demonstrate that the gapless surface state in the gapped SPT phase together with the gapless mode of the critical point is a pure quantum scenario that leads to the nonordinary transition.

Magnetism and Charge Order in the Honeycomb Lattice.

Abstract: Despite being relevant to better understand the properties of honeycomblike systems, as graphene-based compounds, the electron-phonon interaction is commonly disregarded in theoretical approaches. That is, the effects of phonon fields on interacting Dirac electrons is an open issue, in particular when investigating long-range ordering. Thus, here we perform unbiased quantum Monte Carlo simulations to examine the Hubbard-Holstein model (HHM) in the half-filled honeycomb lattice. By performing careful finite-size scaling analysis, we identify semimetal-to-insulator quantum critical points, and determine the behavior of the antiferromagnetic and charge-density wave phase transitions. We have, therefore, established the ground state phase diagram of the HHM for intermediate interaction strength, determining its behavior for different phonon frequencies. Our findings provide quantitative and qualitative descriptions of the model at intermediate coupling strengths, and may shed light on the emergence of many-body properties in honeycomblike systems.

Machine-learning-based inversion of nuclear responses

Abstract: A microscopic description of the interaction of atomic nuclei with external electroweak probes is required for elucidating aspects of short-range nuclear dynamics and for the correct interpretation of neutrino oscillation experiments. Nuclear quantum Monte Carlo methods infer the nuclear electroweak response functions from their Laplace transforms. Inverting the Laplace transform is a notoriously ill-posed problem; and Bayesian techniques, such as maximum entropy, are typically used to reconstruct the original response functions in the quasielastic region. In this work, we present a physics-informed artificial neural network architecture suitable for approximating the inverse of the Laplace transform. Utilizing simulated, albeit realistic, electromagnetic response functions, we show that this physics-informed artificial neural network outperforms maximum entropy in both the low-energy transfer and the quasielastic regions, thereby allowing for robust calculations of electron scattering and neutrino scattering on nuclei and inclusive muon capture rates.

Rapid mixing of path integral Monte Carlo for 1D stoquastic Hamiltonians

Abstract: Path integral quantum Monte Carlo (PIMC) is a method for estimating thermal equilibrium properties of stoquastic quantum spin systems by sampling from a classical Gibbs distribution using Markov chain Monte Carlo. The PIMC method has been widely used to study the physics of materials and for simulated quantum annealing, but these successful applications are rarely accompanied by formal proofs that the Markov chains underlying PIMC rapidly converge to the desired equilibrium distribution. In this work we analyze the mixing time of PIMC for 1D stoquastic Hamiltonians, including disordered transverse Ising models (TIM) with long-range algebraically decaying interactions as well as disordered XY spin chains with nearest-neighbor interactions. By bounding the convergence time to the equilibrium distribution we rigorously justify the use of PIMC to approximate partition functions and expectations of observables for these models at inverse temperatures that scale at most logarithmically with the number of qubits. The mixing time analysis is based on the canonical paths method applied to the single-site Metropolis Markov chain for the Gibbs distribution of 2D classical spin models with couplings related to the interactions in the quantum Hamiltonian. Since the system has strongly nonisotropic couplings that grow with system size, it does not fall into the known cases where 2D classical spin models are known to mix rapidly.

Overcoming finite-size effects in electronic structure simulations at extreme conditions

Abstract: Ab initio quantum Monte Carlo methods, in principle, allow for the calculation of exact properties of correlated many-electron systems but are, in general, limited to the simulation of a finite number of electrons N under periodic boundary conditions Therefore, an accurate theory of finite-size effects is indispensable to bridge the gap to realistic applications in the thermodynamic limit In this work, we revisit the uniform electron gas at finite temperature, as it is relevant to contemporary research, eg, in the field of warm dense matter In particular, we present a new scheme to eliminate finite-size effects both in the static structure factor S(q) and in the interaction energy v, which is based on the density response formalism We demonstrate that this method often allows us to obtain v in the thermodynamic limit within a relative accuracy of ∼02% from as few as N = 4 electrons without any empirical choices or knowledge of results for other values of N Finally, we evaluate the applicability of our method upon increasing the density parameter rs and decreasing the temperature T

Probabilistic computing with p-bits

Abstract: Digital computers store information in the form of bits that can take on one of two values 0 and 1, while quantum computers are based on qubits that are described by a complex wavefunction, whose squared magnitude gives the probability of measuring either 0 or 1. Here, we make the case for a probabilistic computer based on p-bits, which take on values 0 and 1 with controlled probabilities and can be implemented with specialized compact energy-efficient hardware. We propose a generic architecture for such p-computers and emulate systems with thousands of p-bits to show that they can significantly accelerate randomized algorithms used in a wide variety of applications including but not limited to Bayesian networks, optimization, Ising models, and quantum Monte Carlo.

Polaron Interactions and Bipolarons in One-Dimensional Bose Gases in the Strong Coupling Regime

Abstract: Bose polarons, quasiparticles composed of mobile impurities surrounded by cold Bose gas, can experience strong interactions mediated by the many-body environment and form bipolaron bound states. Here we present a detailed study of heavy polarons in a one-dimensional Bose gas by formulating a nonperturbative theory and complementing it with exact numerical simulations. We develop an analytic approach for weak boson-boson interactions and arbitrarily strong impurity-boson couplings. Our approach is based on a mean-field theory that accounts for deformations of the superfluid by the impurities and in this way minimizes quantum fluctuations. The mean-field equations are solved exactly in the Born-Oppenheimer approximation, leading to an analytic expression for the interaction potential of heavy polarons, which is found to be in excellent agreement with quantum Monte Carlo (QMC) results. In the strong coupling limit, the potential substantially deviates from the exponential form valid for weak coupling and has a linear shape at short distances. Taking into account the leading-order Born-Huang corrections, we calculate bipolaron binding energies for impurity-boson mass ratios as low as 3 and find excellent agreement with QMC results.

Vestigial anyon condensation in kagome quantum spin liquids

Abstract: We construct a lattice model of topological order (kagome quantum spin liquids) and solve it with unbiased quantum Monte Carlo simulations. A three-stage anyon condensation with two transitions from a ${\mathbb{Z}}_{2}\ensuremath{\boxtimes}{\mathbb{Z}}_{2}$ topological order to a ${\mathbb{Z}}_{2}$ topological order and eventually to a trivial symmetric phase is revealed. These results provide concrete examples of phase transitions between topological orders in quantum magnets. The designed quantum spin liquid model and its numerical solution offer a playground for further investigations on vestigial anyon condensation.

Topological phase transition and single/multi anyon dynamics of Z2 spin liquid

Abstract: Among the quantum many-body models that host anyon excitation and topological orders, quantum dimer models (QDM) provide a suitable playground for studying the relation between single-anyon and multi-anyon continuum spectra. However, as the prototypical correlated system with local constraints, the generic solution of QDM at different lattice geometry and parameter regimes is still missing due to the lack of controlled methodologies. Here we obtain, via sweeping cluster quantum Monte Carlo algorithm, the excitation spectra in different phases of the triangular lattice QDM. Our results reveal the single vison excitations inside the Z2 quantum spin liquid (QSL) and its condensation towards the $$\sqrt{12}\times \sqrt{12}$$ valence bond solid (VBS), and demonstrate the translational symmetry fractionalization and emergent O(4) symmetry at the QSL-VBS transition. We find the single vison excitations, whose convolution qualitatively reproduces the dimer spectra, are not free but subject to interaction effects throughout the transition. The nature of the VBS with its O(4) order parameters are unearthed in full scope. Our approach opens the avenue for generic solution of the static and dynamic properties of QDMs and has relevance towards the realization and detection of fractional excitations in programmable quantum simulators.

Optical spectral weight, phase stiffness, and Tc bounds for trivial and topological flat band superconductors.

Abstract: We present exact results that give insight into how interactions lead to transport and superconductivity in a flat band where the electrons have no kinetic energy. We obtain bounds for the optical spectral weight for flat-band superconductors that lead to upper bounds for the superfluid stiffness and the two-dimensional (2D) T c . We focus on on-site attraction | U | on the Lieb lattice with trivial flat bands and on the π-flux model with topological flat bands. For trivial flat bands, the low-energy optical spectral weight D low ≤ n | U | Ω / 2 with n = min n , 2 − n , where n is the flat-band density and Ω is the Marzari–Vanderbilt spread of the Wannier functions (WFs). We also obtain a lower bound involving the quantum metric. For topological flat bands, with an obstruction to localized WFs respecting all symmetries, we again obtain an upper bound for D l o w linear in | U | . We discuss the insights obtained from our bounds by comparing them with mean-field and quantum Monte Carlo results.

Yukawa-SYK model and self-tuned quantum criticality

Abstract: The authors use quantum Monte Carlo simulations to show that randomly interacting bosons and fermions in a quantum dots display self-tuned quantum critical behavior, regardless of the boson bare mass.

Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo

Abstract: Inspired by the universal approximation theorem and widespread adoption of artificial neural network techniques in a diversity of fields, we propose feed-forward neural networks as a general purpose trial wave function for quantum Monte Carlo simulations of continous many-body systems. Whereas for simple model systems the whole many-body wave function can be represented by a neural network, the antisymmetry condition of non-trivial fermionic systems is incorporated by means of a Slater determinant. To demonstrate the accuracy of our trial wave functions, we have studied an exactly solvable model system of two trapped interacting particles, as well as the hydrogen dimer.

Population control bias and importance sampling in full configuration interaction quantum Monte Carlo

Abstract: Population control is an essential component of any projector Monte Carlo algorithm. This control mechanism usually introduces a bias in the sampled quantities that is inversely proportional to the population size. In this paper, we investigate the population control bias in the full configuration interaction quantum Monte Carlo method. We identify the precise origin of this bias and quantify it in general. We show that it has different effects on different estimators and that the shift estimator is particularly susceptible. We derive a reweighting technique, similar to the one used in diffusion Monte Carlo, for correcting this bias and apply it to the shift estimator. We also show that by using importance sampling, the bias can be reduced substantially. We demonstrate the necessity and the effectiveness of applying these techniques for sign-problem-free systems where this bias is especially notable. Specifically, we show results for large one-dimensional Hubbard models and the two-dimensional Heisenberg model, where corrected FCIQMC results are comparable to the other high-accuracy results.

Accurate simulation for finite projected entangled pair states in two dimensions

Abstract: Based on the scheme of variational Monte Carlo sampling, we develop an accurate and efficient two-dimensional tensor-network algorithm to simulate quantum lattice models. We find that Monte Carlo sampling shows huge advantages in dealing with finite projected entangled pair states, which allows significantly enlarged system size and improves the accuracy of tensor network simulation. We demonstrate our method on the square-lattice antiferromagnetic Heisenberg model up to $32\ifmmode\times\else\texttimes\fi{}32$ sites, as well as a highly frustrated ${J}_{1}\ensuremath{-}{J}_{2}$ model up to $24\ifmmode\times\else\texttimes\fi{}24$ sites. The results, including ground state energy and spin correlations, are in excellent agreement with those of the available quantum Monte Carlo or density matrix renormalization group methods. Therefore, our method substantially advances the calculation of 2D tensor networks for finite systems, and potentially opens a new door towards resolving many challenging strongly correlated quantum many-body problems.

Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods

Abstract: We have used highly accurate quantum Monte Carlo methods to determine the chemical structure and electronic band gaps of monolayer GeSe. Two-dimensional (2D) monolayer GeSe has received a great deal of attention due to its unique thermoelectric, electronic, and optoelectronic properties with a wide range of potential applications. Density functional theory (DFT) methods have usually been applied to obtain optical and structural properties of bulk and 2D GeSe. For the monolayer, DFT typically yields a larger band-gap energy than for bulk GeSe but cannot conclusively determine if the monolayer has a direct or indirect gap. Moreover, the DFT-optimized lattice parameters and atomic coordinates for monolayer GeSe depend strongly on the choice of approximation for the exchange-correlation functional, which makes the ideal structure---and its electronic properties---unclear. In order to obtain accurate lattice parameters and atomic coordinates for the monolayer, we use a surrogate Hessian-based parallel line search within diffusion Monte Carlo to fully optimize the GeSe monolayer structure. The DMC-optimized structure is different from those obtained using DFT, as are calculated band gaps. The potential energy surface has a shallow minimum at the optimal structure. This, combined with the sensitivity of the electronic structure to strain, suggests that the optical properties of monolayer GeSe are highly tunable by strain.

Mitigating the Sign Problem through Basis Rotations.

Abstract: Quantum Monte Carlo simulations of quantum many-body systems are plagued by the Fermion sign problem. The computational complexity of simulating Fermions scales exponentially in the projection time $\ensuremath{\beta}$ and system size. The sign problem is basis dependent and an improved basis, for fixed errors, leads to exponentially quicker simulations. We show how to use sign-free quantum Monte Carlo simulations to optimize over the choice of basis on large two-dimensional systems. We numerically illustrate these techniques decreasing the ``badness'' of the sign problem by optimizing over single-particle basis rotations on one- and two-dimensional Hubbard systems. We find a generic rotation which improves the average sign of the Hubbard model for a wide range of $U$ and densities for $L\ifmmode\times\else\texttimes\fi{}4$ systems. In one example improvement, the average sign (and hence simulation cost at fixed accuracy) for the $16\ifmmode\times\else\texttimes\fi{}4$ Hubbard model at $U/t=4$ and $n=0.75$ increases by $\mathrm{exp}[8.64(6)\ensuremath{\beta}]$. For typical projection times of $\ensuremath{\beta}⪆100$, this accelerates such simulation by many orders of magnitude.

Valence bond order in a honeycomb antiferromagnet coupled to quantum phonons

Abstract: We use exact quantum Monte Carlo simulations to demonstrate that the N\'eel ground state of an antiferromagnetic SU(2) spin-$\frac{1}{2}$ Heisenberg model on the honeycomb lattice can be destroyed by a coupling to quantum phonons. We find a clear first-order transition to a valence bond solid state with Kekul\'e order instead of a deconfined quantum critical point. However, quantum lattice fluctuations can drive the transition towards weakly first order, revealing a tunability of the transition by the retardation of the interaction. In contrast to the one-dimensional case, our phase diagram in the adiabatic regime is qualitatively different from the frustrated ${J}_{1}\text{\ensuremath{-}}{J}_{2}$ model. Our results suggest that a coupling to bond phonons can induce Kekul\'e order in Dirac systems.