Auxiliary-field Quantum Monte Carlo Simulations Research Articles

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.

Spin chain on a metallic surface: Dissipation-induced order versus Kondo entanglement

We explore the physics of a spin-1/2 Heisenberg chain with Kondo interaction, $J_k$, to a two-dimensional electron gas. At weak $J_k$ the problem maps onto a Heisenberg chain locally coupled to a dissipative Ohmic bath. At the decoupled fixed point, the dissipation is a marginally relevant perturbation and drives long-range antiferromagnetic order along the chain. In the dynamical spin structure factor we observe a quadratic low-energy dispersion akin to Landau-damped Goldstone modes. At large $J_k$ Kondo screening dominates, and the spin correlations of the chain inherit the power law of the host metal, akin to a paramagnetic heavy Fermi liquid. In both phases we observe heavy bands near the Fermi energy in the composite-fermion spectral function. Our results, obtained from auxiliary-field quantum Monte Carlo simulations, provide a unique negative-sign-free realization of a quantum transition between an antiferromagnetic metal and a heavy-fermion metal. We discuss the relevance of our results in the context of scanning tunneling spectroscopy experiments of magnetic adatom chains on metallic surfaces.

Dirac fermions with plaquette interactions. I. SU(2) phase diagram with Gross-Neveu and deconfined quantum criticalities

We investigate the ground state phase diagram of an extended Hubbard model with $\pi$-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 bestowed with Gross-Neveu and deconfined quantum criticalities, and the critical exponents $\eta_\text{VBS}=0.6(1)$ and $\eta_\text{AF}=0.58(3)$ at deconfined quantum critical point satisfy the CFT Bootstrap bound. We also investigate the dynamical properties of the spin excitation and find the spin gap open near the first transition and close at the second. The relevance of our findings in realizing deconfined quantum criticality in fermion systems and the implication to lattice models with further extended interactions such as those in quantum Moir\'e systems, are discussed.

QMC study of the chiral Heisenberg Gross-Neveu universality class

We investigate a quantum criticality of an antiferromagnetic phase transition in the Hubbard model on a square lattice with a d-wave pairing field by large-scale auxiliary-field quantum Monte Carlo simulations. Since the d-wave pairing filed induces Dirac cones in the non-interacting single-particle spectrum, the quantum criticality should correspond to the chiral Heisenberg universality class in terms of the Gross-Neveu theory, which is the same as those expected in the Hubbard model on the honeycomb lattice, despite the unit cells being different (e.g., they contain one and two sites, respectively). We show that both the two phase transitions, expected to occur on the square and on the honeycomb lattices, indeed have the same quantum criticality. We also argue that details of the models, i.e., the way of counting the total number N of fermion components and the anisotropy of the Dirac cones, do not change the critical exponents.

Topological terms on topological defects: A quantum Monte Carlo study

Dirac fermions in $2+1$ dimensions with dynamically generated anticommuting SO(3) antiferromagnetic (AFM) and Z$_2$ Kekul\'e valence-bond solid (KVBS) masses map onto a field theory with a topological $\theta$-term. This term provides a mechanism for continuous phase transitions between different symmetry-broken states: topological defects of one phase carry the charge of the other and proliferate at the transition. The $\theta$-term implies that a domain wall of the Z$_2$ KVBS order parameter harbors a spin-$1/2$ Heisenberg chain, as described by a $1+1$ dimensional SO(3) non-linear sigma model with $\theta$-term at $\theta = \pi$. Using pinning fields to stabilize the domain wall, we show that our auxiliary-field quantum Monte Carlo simulations indeed support the emergence of a spin-$1/2$ chain at the Z$_2$ topological defect. This concept can be generalized to higher dimensions where $2+1$ dimensional SO(4) or SO(5) theories with topological terms are realized at a domain wall.

Dirac electrons in the square-lattice Hubbard model with a d -wave pairing field: The chiral Heisenberg universality class revisited

We numerically investigate the quantum criticality of the chiral Heisenberg universality class with the total number of fermion components $N$=8 in terms of the Gross-Neveu theory. Auxiliary-field quantum Monte Carlo simulations are performed for the square lattice Hubbard model in the presence of a $d$-wave pairing field, inducing Dirac cones in the single particle spectrum. This property makes the model particularly interesting because it turns out to belong to the same universality class of the Hubbard model on the honeycomb lattice, that is the canonical model for graphene, despite the unit cells being apparently different (e.g. they contain one and two sites, respectively). We indeed show that the two phase transitions, expected to occur on the square and on the honeycomb lattices, have the same quantum criticality. We also argue that details of the models, i.e., the way of counting $N$ and the anisotropy of the Dirac cones, do not change the critical exponents. The present estimates of the exponents for the $N$=8 chiral Heisenberg universality class are $\nu$=1.05(5), $\eta_{\phi}$=0.75(4), and $\eta_{\psi}$=0.23(4), which are compared with the previous numerical estimations.

Kondo Breakdown in a Spin-1/2 Chain of Adatoms on a Dirac Semimetal.

We consider a spin-1/2 Heisenberg chain coupled via a Kondo interaction to two-dimensional Dirac fermions. The Kondo interaction is irrelevant at the decoupled fixed point, leading to the existence of a Kondo-breakdown phase and a Kondo-breakdown critical point separating such a phase from a heavy Fermi liquid. We reach this conclusion on the basis of a renormalization group analysis, large-N calculations as well as extensive auxiliary-field quantum MonteCarlo simulations. We extract quantities such as the zero-bias tunneling conductance which will be relevant to future experiments involving adatoms on semimetals such as graphene.

Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units.

We outline how auxiliary-field quantum Monte Carlo (AFQMC) can leverage graphical processing units (GPUs) to accelerate the simulation of solid state systems. By exploiting conservation of crystal momentum in the one- and two-electron integrals, we show how to efficiently formulate the algorithm to best utilize current GPU architectures. We provide a detailed description of different optimization strategies and profile our implementation relative to standard approaches, demonstrating a factor of 40 speedup over a CPU implementation. With this increase in computational power, we demonstrate the ability of AFQMC to systematically converge solid state calculations with respect to basis set and system size by computing the cohesive energy of carbon in the diamond structure to within 0.02 eV of the experimental result.

Exploring the Kondo Effect of an Extended Impurity with Chains of Co Adatoms in a Magnetic Field.

Motivated by recent STM experiments, we explore the magnetic field induced Kondo effect that takes place at symmetry protected level crossings in finite Co adatom chains. We argue that the effective two-level system realized at a level crossing acts as an extended impurity coupled to the conduction electrons of the substrate by a distribution of Kondo couplings at the sites of the chain. Using auxiliary-field quantum MonteCarlo simulations, which quantitatively reproduce the field dependence of the zero-bias signal, we show that a proper Kondo resonance is present at the sites where the effective Kondo coupling dominates. Our modeling and numerical simulations provide a theoretical basis for the interpretation of the STM spectrum in terms of level crossings of the Co adatom chains.

Numerical stabilization of entanglement computation in auxiliary-field quantum Monte Carlo simulations of interacting many-fermion systems.

In the absence of a fermion sign problem, auxiliary-field (or determinantal) quantum Monte Carlo (DQMC) approaches have long been the numerical method of choice for unbiased, large-scale simulations of interacting many-fermion systems. More recently, the conceptual scope of this approach has been expanded by introducing ingenious schemes to compute entanglement entropies within its framework. On a practical level, these approaches, however, suffer from a variety of numerical instabilities that have largely impeded their applicability. Here we report on a number of algorithmic advances to overcome many of these numerical instabilities and significantly improve the calculation of entanglement measures in the zero-temperature projective DQMC approach, ultimately allowing us to reach similar system sizes as for the computation of conventional observables. We demonstrate the applicability of this improved DQMC approach by providing an entanglement perspective on the quantum phase transition from a magnetically ordered Mott insulator to a band insulator in the bilayer square lattice Hubbard model at half filling.

Nonlocal density interactions in auxiliary-field quantum Monte Carlo simulations: Application to the square lattice bilayer and honeycomb lattice

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 the absence of interlayer repulsion, the interlayer interactions are found to destabilize the antiferromagnetic order, leading to a band insulator state. Moreover, for sufficiently strong interlayer tunneling, we also observe the emergence of a direct dimer product state of mixed D-Mott and S-Mott character along the equal coupling line. We discuss the stability range of this state within strong-coupling perturbation theory. Furthermore, we consider the Hubbard model on the honeycomb lattice with next-nearest-neighbor interactions. Such an interaction is found to enhance both charge density and spin-current correlations within the semimetallic region. However, inside the accessible parameter region, they do not stabilize long-ranged charge density wave order nor a quantum spin Hall state, and the only insulating state that we observe exhibits long-range antiferromagnetism.

Fermionic quantum criticality in honeycomb andπ-flux Hubbard models: Finite-size scaling of renormalization-group-invariant observables from quantum Monte Carlo

We numerically investigate the critical behavior of the Hubbard model on the honeycomb and the $\pi$-flux lattice, which exhibits a direct transition from a Dirac semimetal to an antiferromagnetically ordered Mott insulator. We use projective auxiliary-field quantum Monte Carlo simulations and a careful finite-size scaling analysis that exploits approximately improved renormalization-group-invariant observables. This approach, which is successfully verified for the three-dimensional XY transition of the Kane-Mele-Hubbard model, allows us to extract estimates for the critical couplings and the critical exponents. The results confirm that the critical behavior for the semimetal to Mott insulator transition in the Hubbard model belongs to the Gross-Neveu-Heisenberg universality class on both lattices.

Auxiliary-field quantum Monte Carlo simulations of neutron matter in chiral effective field theory.

We present variational Monte Carlo calculations of the neutron matter equation of state using chiral nuclear forces. The ground-state wave function of neutron matter, containing nonperturbative many-body correlations, is obtained from auxiliary-field quantum Monte Carlo simulations of up to about 340 neutrons interacting on a 10(3) discretized lattice. The evolution Hamiltonian is chosen to be attractive and spin independent in order to avoid the fermion sign problem and is constructed to best reproduce broad features of the chiral nuclear force. This is facilitated by choosing a lattice spacing of 1.5 fm, corresponding to a momentum-space cutoff of Λ=414 MeV/c, a resolution scale at which strongly repulsive features of nuclear two-body forces are suppressed. Differences between the evolution potential and the full chiral nuclear interaction (Entem and Machleidt Λ=414 MeV [L. Coraggio et al., Phys. Rev. C 87, 014322 (2013).

Auxiliary-field quantum Monte Carlo simulations of neutron matter in chiral effective field theory

We present variational Monte Carlo calculations of the neutron matter equation of state using chiral nuclear interactions. The ground-state wavefunction of neutron matter, containing nonperturbative many-body correlations, is obtained from auxiliary-field quantum Monte Carlo simulations of up to about 340 neutrons interacting on a 10 discretized lattice. The evolution Hamiltonian is chosen to be attractive and spin-independent in order to avoid the fermion sign problem and is constructed to best reproduce broad features of chiral nuclear forces. This is facilitated by choosing a lattice spacing of 1.5 fm, corresponding to a momentum-space cutoff of 414 MeV/c, a resolution scale at which strongly repulsive features of nuclear two-body forces are suppressed. Differences between the evolution potential and the full chiral nuclear interaction are then treated perturbatively. Our results for the equation of state are compared to previous quantum Monte Carlo simulations which employed chiral two-body forces at next-to-next-to-leading order (N2LO). In addition we include the effects of three-body forces at N2LO, which provide important repulsion at densities higher than 0.02 fm, as well as two-body forces at N3LO.

Auxiliary field quantum Monte-Carlo simulation of interacting electrons in quantum dots

Accurate auxiliary field quantum Monte-Carlo (AFQMC) simulations of interacting electrons in quantum dots are reported. Two different formulations of this approach are presented both of which have been designed specifically for application to quantum dots. A deflation technique for calculation of anti-symmetrized traces is introduced. The auxiliary field is sampled with a hybrid algorithm and the artificial dynamics needed for use with the present formulation of AFQMC is described. The constrained path approximation is used to control the sign problem. Results for the ground state energy of two spin-polarised, interacting electrons are presented and are found to agree well with exact diagonalization results for a wide range of screening lengths. The sign problem does not appear in the regime of small screening length.

Classical effective Hamiltonians, Wigner functions and the sign problem

Auxiliary-field quantum Monte Carlo simulations suffer from a sign (phase) problem: the integrand is not positive (not real). This is inevitable where they attempt to find a distribution of non-commuting observables. The distribution exp(− βV eff) of the time average of a field coupled to a conserved order parameter tends at low T to a Wigner function.