Determinant Quantum Monte Carlo Research Articles

Coherence temperature in the diluted periodic Anderson model

The Kondo and Periodic Anderson Model (PAM) are known to provide a microscopic picture of many of the fundamental properties of heavy fermion materials and, more generally, a variety of strong correlation phenomena in $4f$ and $5f$ systems. In this paper, we apply the Determinant Quantum Monte Carlo (DQMC) method to include disorder in the PAM, specifically the removal of a fraction $x$ of the localized orbitals. We determine the evolution of the coherence temperature $T^*$, where the local moments and conduction electrons become entwined in a heavy fermion fluid, with $x$ and with the hybridization $V$ between localized and conduction orbitals. We recover several of the principal observed trends in $T^*$ of doped heavy fermions, and also show that, within this theoretical framework, the calculated Nuclear Magnetic Resonance (NMR) relaxation rate tracks the experimentally measured behavior in pure and doped CeCoIn$_5$. Our results contribute to important issues in the interpretation of local probes of disordered, strongly correlated systems.

Charge Order in the Holstein Model on a Honeycomb Lattice.

The effect of electron-electron interactions on Dirac fermions, and the possibility of an intervening spin-liquid phase between the semimetal and antiferromagnetic (AF) regimes, has been a focus of intense quantum simulation effort over the last five years. We use determinant quantum MonteCarlo simulations to study the Holstein model on a honeycomb lattice and explore the role of electron- phonon interactions on Dirac fermions. We show that they give rise to charge-density-wave (CDW) order and present evidence that this occurs only above a finite critical interaction strength. We evaluate the temperature for the transition into the CDW which, unlike the AF transition, can occur at finite values owing to the discrete nature of the broken symmetry.

A bound on the superconducting transition temperature

It is notoriously difficult to make quantitative theoretical predictions of the superconducting transition temperature, Tc, either from first-principles or even from a knowledge of normal state properties. Ultimately, this reflects the fact that the energy scales involved in the superconducting state are extremely small in natural units, and that Tc depends exponentially on a subtle interplay between different interactions so that small uncertainties in microscopic processes can lead to order one effects on Tc. However, in some circumstances, it may be possible to determine (approximate) bounds on Tc. Here we propose such a bound for the conventional phonon-mediated mechanism of pairing with strongly retarded interactions, i.e. in the case in which hbar bar omega ll E_F, where bar omega is an appropriate characteristic phonon frequency and EF is the Fermi energy. Specifically, drawing on both empirical results (shown in Fig. 2 below) and recent results1 of determinant quantum Monte Carlo (DQMC) studies of the paradigmatic Holstein model, we propose that k_BT_c le A_{max }hbar bar omega, where Amax is a dimensionless number of order one that we estimate to be Amax ≈ 1/10.

Dispersion, damping, and intensity of spin excitations in the monolayer (Bi,Pb)2(Sr,La)2CuO6+δ cuprate superconductor family

Using Cu-$L_3$ edge resonant inelastic x-ray scattering (RIXS) we measured the dispersion and damping of spin excitations (magnons and paramagnons) in the high-$T_\mathrm{c}$ superconductor (Bi,Pb)$_{2}$(Sr,La)$_{2}$CuO$_{6+\delta}$ (Bi2201), for a large doping range across the phase diagram ($0.03\lesssim p\lesssim0.21$). Selected measurements with full polarization analysis unambiguously demonstrate the spin-flip character of these excitations, even in the overdoped sample. We find that the undamped frequencies increase slightly with doping for all accessible momenta, while the damping grows rapidly, faster in the (0,0)$\rightarrow$(0.5,0.5) nodal direction than in the (0,0)$\rightarrow$(0.5,0) antinodal direction. We compare the experimental results to numerically exact determinant quantum Monte Carlo (DQMC) calculations that provide the spin dynamical structure factor $S(\textbf{Q},\omega)$ of the three-band Hubbard model. The theory reproduces well the momentum and doping dependence of the dispersions and spectral weights of magnetic excitations. These results provide compelling evidence that paramagnons, although increasingly damped, persist across the superconducting dome of the cuprate phase diagram; this implies that long range antiferromagnetic correlations are quickly washed away, while short range magnetic interactions are little affected by doping.

Stripe order from the perspective of the Hubbard model

A microscopic understanding of the strongly correlated physics of the cuprates must account for the translational and rotational symmetry breaking that is present across all cuprate families, commonly in the form of stripes. Here we investigate emergence of stripes in the Hubbard model, a minimal model believed to be relevant to the cuprate superconductors, using determinant quantum Monte Carlo (DQMC) simulations at finite temperatures and density matrix renormalization group (DMRG) ground state calculations. By varying temperature, doping, and model parameters, we characterize the extent of stripes throughout the phase diagram of the Hubbard model. Our results show that including the often neglected next-nearest-neighbor hopping leads to the absence of spin incommensurability upon electron-doping and nearly half-filled stripes upon hole-doping. The similarities of these findings to experimental results on both electron and hole-doped cuprate families support a unified description across a large portion of the cuprate phase diagram.

Breakdown of the Migdal-Eliashberg theory: A determinant quantum Monte Carlo study

The superconducting (SC) and charge-density-wave (CDW) susceptibilities of the two dimensional Holstein model are computed using determinant quantum Monte Carlo (DQMC), and compared with results computed using the Migdal-Eliashberg (ME) approach. We access temperatures as low as 25 times less than the Fermi energy, $E_F$, which are still above the SC transition. We find that the SC susceptibility at low $T$ agrees quantitatively with the ME theory up to a dimensionless electron-phonon coupling $\lambda_0 \approx 0.4$ but deviates dramatically for larger $\lambda_0$. We find that for large $\lambda_0$ and small phonon frequency $\omega_0 \ll E_F$ CDW ordering is favored and the preferred CDW ordering vector is uncorrelated with any obvious feature of the Fermi surface.

Principal component analysis for fermionic critical points

We use determinant Quantum Monte Carlo (DQMC), in combination with the principal component analysis (PCA) approach to unsupervised learning, to extract information about phase transitions in several of the most fundamental Hamiltonians describing strongly correlated materials. We first explore the zero temperature antiferromagnet to singlet transition in the Periodic Anderson Model, the Mott insulating transition in the Hubbard model on a honeycomb lattice, and the magnetic transition in the 1/6-filled Lieb lattice. We then discuss the prospects for learning finite temperature superconducting transitions in the attractive Hubbard model, for which there is no sign problem. Finally, we investigate finite temperature charge density wave (CDW) transitions in the Holstein model, where the electrons are coupled to phonon degrees of freedom, and carry out a finite size scaling analysis to determine $T_c$. We examine the different behaviors associated with Hubbard-Stratonovich auxiliary field configurations on both the entire space-time lattice and on a single imaginary time slice, or other quantities, such as equal-time Green's and pair-pair correlation functions.

Numerically exploring the 1D-2D dimensional crossover on spin dynamics in the doped Hubbard model

Using determinant quantum Monte Carlo (DQMC) simulations, we systematically study the doping dependence of the crossover from one to two dimensions and its impact on the magnetic properties of the Hubbard model. A square lattice of chains is used, in which the dimensionality can be tuned by varying the interchain coupling $t_\perp$. The dynamical spin structure factor and static quantities, such as the static spin susceptibility and nearest-neighbor spin correlation function, are characterized in the one- and two-dimensional limits as a benchmark. When the dimensionality is tuned between these limits, the magnetic properties, while evolving smoothly from one to two dimensions, drastically change regardless of the doping level. This suggests that the spin excitations in the two-dimensional Hubbard model, even in the heavily doped case, cannot be explained using the spinon picture known from one dimension. The DQMC calculations are complemented by cluster perturbation theory studies to form a more complete picture of how the crossover occurs as a function of doping and how doped holes impact magnetic order.

Strain-tuning of edge magnetism in zigzag graphene nanoribbons

Using the determinant quantum Monte-Carlo method, we elucidate the strain tuning of edge magnetism in zigzag graphene nanoribbons. Our intensive numerical results show that a relatively weak Coulomb interaction may induce a ferromagnetic-like behaviour with a proper strain, and the edge magnetism can be enhanced greatly as the strain along the zigzag edge increases, which provides another way to control graphene magnetism even at room temperature.

Decrease of d -wave pairing strength in spite of the persistence of magnetic excitations in the overdoped Hubbard model

Evidence for the presence of high energy magnetic excitations in overdoped La$_{2-x}$Sr$_x$CuO$_4$ (LSCO) has raised questions regarding the role of spin-fluctuations in the pairing mechanism. If they remain present in overdoped LSCO, why does $T_c$ decrease in this doping regime? Here, using results for the dynamic spin susceptibility ${\rm Im}\chi(q,\omega)$ obtained from a determinantal quantum Monte Carlo (DQMC) calculation for the Hubbard model we address this question. We find that while high energy magnetic excitations persist in the overdoped regime, they lack the momentum to scatter pairs between the anti-nodal regions. It is the decrease in the spectral weight at large momentum transfer, not observed by resonant inelastic X-ray scattering (RIXS), which leads to a reduction in the $d$-wave spin-fluctuation pairing strength.

Doping-induced perturbation and percolation in the two-dimensional Anderson lattice

We examine the doping effects in the two-dimensional periodic Anderson model using the determinant Quantum Monte Carlo (DQMC) method. We observe bound states around the Kondo hole site and find that the heavy electron states are destroyed at the nearest-neighbor sites. Our results show no clear sign of hybridization oscillation predicted in previous mean-field calculations. We further study the electron transport with increasing doping and as a function of temperature and obtain a critical doping xc ≈ 0.6 that marks a transition from the Kondo insulator regime to the single-ion Kondo regime. The value of xc is in good agreement with the predicted threshold for the site percolation. Our results confirm the percolative nature of the insulator-metal transition widely observed in doped Kondo insulators.

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.

Superconductivity and nematic fluctuations in a model of doped FeSe monolayers: Determinant quantum Monte Carlo study

In contrast to bulk FeSe, which exhibits nematic order and low temperature superconductivity, atomic layers of FeSe reverse the situation, having high temperature superconductivity appearing alongside a suppression of nematic order. To investigate this phenomenon, we study a minimal electronic model of FeSe, with interactions that enhance nematic fluctuations. This model is sign problem free, and is simulated using determinant quantum Monte Carlo (DQMC). We developed a DQMC algorithm with parallel tempering, which proves to be an efficient source of global updates and allows us to access the region of strong interactions. Over a wide range of intermediate couplings, we observe superconductivity with an extended s-wave order parameter, along with enhanced, but short ranged, $q=(0,0)$ ferro-orbital (nematic) order. These results are consistent with approximate weak coupling treatments that predict that nematic fluctuations lead to superconducting pairing. Surprisingly, in the parameter range under study, we do not observe nematic long range order. Instead, at stronger coupling an unusual insulating phase with $q=(\pi,\pi)$ antiferro-orbital order appears, which is missed by weak coupling approximations.

Ferromagnetism beyond Lieb's theorem

The noninteracting electronic structures of tight binding models on bipartite lattices with unequal numbers of sites in the two sublattices have a number of unique features, including the presence of spatially localized eigenstates and flat bands. When a \emph{uniform} on-site Hubbard interaction $U$ is turned on, Lieb proved rigorously that at half filling ($\rho=1$) the ground state has a non-zero spin. In this paper we consider a `CuO$_2$ lattice (also known as `Lieb lattice', or as a decorated square lattice), in which `$d$-orbitals' occupy the vertices of the squares, while `$p$-orbitals' lie halfway between two $d$-orbitals. We use exact Determinant Quantum Monte Carlo (DQMC) simulations to quantify the nature of magnetic order through the behavior of correlation functions and sublattice magnetizations in the different orbitals as a function of $U$ and temperature. We study both the homogeneous (H) case, $U_d= U_p$, originally considered by Lieb, and the inhomogeneous (IH) case, $U_d\neq U_p$. For the H case at half filling, we found that the global magnetization rises sharply at weak coupling, and then stabilizes towards the strong-coupling (Heisenberg) value, as a result of the interplay between the ferromagnetism of like sites and the antiferromagnetism between unlike sites; we verified that the system is an insulator for all $U$. For the IH system at half filling, we argue that the case $U_p\neq U_d$ falls under Lieb's theorem, provided they are positive definite, so we used DQMC to probe the cases $U_p=0,U_d=U$ and $U_p=U, U_d=0$. We found that the different environments of $d$ and $p$ sites lead to a ferromagnetic insulator when $U_d=0$; by contrast, $U_p=0$ leads to to a metal without any magnetic ordering. In addition, we have also established that at density $\rho=1/3$, strong antiferromagnetic correlations set in, caused by the presence of one fermion on each $d$ site.

Observation of spatial charge and spin correlations in the 2D Fermi-Hubbard model.

Strong electron correlations lie at the origin of high-temperature superconductivity. Its essence is believed to be captured by the Fermi-Hubbard model of repulsively interacting fermions on a lattice. Here we report on the site-resolved observation of charge and spin correlations in the two-dimensional (2D) Fermi-Hubbard model realized with ultracold atoms. Antiferromagnetic spin correlations are maximal at half-filling and weaken monotonically upon doping. At large doping, nearest-neighbor correlations between singly charged sites are negative, revealing the formation of a correlation hole, the suppressed probability of finding two fermions near each other. As the doping is reduced, the correlations become positive, signaling strong bunching of doublons and holes, in agreement with numerical calculations. The dynamics of the doublon-hole correlations should play an important role for transport in the Fermi-Hubbard model.

Room-temperature magnetism on the zigzag edges of phosphorene nanoribbons

Searching for room temperature ferromagnetic semiconductors has evolved into a broad field of material science and spintronics for decades, nevertheless, these novel states remain rare. Phosphorene, a monolayer black phosphorus with a puckered honeycomb lattice structure possessing a finite band gap and high carrier mobility, has been synthesized recently. Here we show, by means of two different large scale quantum Monte-Carlo methods, that relatively weak interactions can lead to remarkable edge magnetism in the phosphorene nanoribbons. The ground state constrained path quantum Monte-Carlo simulations reveal strong ferromagnetic correlations along the zigzag edges, and the finite temperature determinant quantum Monte-Carlo calculations show a high Curie temperature up to room temperature.

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

We characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the ({\pi},{\pi}) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understanding of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.

Quantum Monte Carlo study of bilayer ionic Hubbard model

The interaction-driven insulator-to-metal transition has been reported in the ionic Hubbard model (IHM) for moderate interaction $U$, while its metallic phase only occupies a narrow region in the phase diagram. To explore the enlargement of the metallic regime, we extend the ionic Hubbard model to two coupled layers and study the interplay of interlayer hybridization $V$ and two types of intralayer staggered potentials $\mathrm{\ensuremath{\Delta}}$: one with the same (in-phase) and the other with a $\ensuremath{\pi}$-phase shift (antiphase) potential between layers. Our determinant quantum Monte Carlo (DQMC) simulations at lowest accessible temperatures demonstrate that the interaction-driven metallic phase between Mott and band insulators expands in the $\mathrm{\ensuremath{\Delta}}\text{\ensuremath{-}}V$ phase diagram of bilayer IHM only for in-phase ionic potentials; while antiphase potential always induces an insulator with charge density order. This implies possible further extension of the ionic Hubbard model from the bilayer case here to a realistic three-dimensional model.

Coulomb-enhanced superconducting pair correlations and paired-electron liquid in the frustrated quarter-filled band

A necessary condition for superconductivity (SC) driven by electron correlations is that electron-electron (e-e) interactions enhance superconducting pair-pair correlations, relative to the noninteracting limit. We report high-precision numerical calculations of the ground state within the frustrated two-dimensional (2D) Hubbard Hamiltonian for a wide range of carrier concentration $\rho$ (0 < $\rho$ <1) per site. We find that long range superconducting pair correlations are enhanced only for $\rho$ $\simeq$ 0.5. At all other fillings e-e interactions mostly suppress pair correlations. The enhancement of pair correlations is driven by the strong tendency to local singlet bond formation and spin gap (SG) in $\rho$ = 0.5, in lattices with quantum fluctuation. We also report determinantal quantum Monte Carlo (DQMC) calculations that are in strong agreement with our ground state results. Our work provides a key ingredient to the mechanism of SC in the 2D organic charge-transfer solids (CTS), and many other unconventional superconductors with frustrated crystal lattices and $\rho$ $\simeq$ 0.5, while explaining the absence of SC in structurally related materials with substantially different $\rho$.

Ferromagnetic properties in low-doped zigzag graphene nanoribbons

The temperature-dependent edge magnetic susceptibility and the uniform magnetic susceptibility χ in zigzag graphene nanoribbons is studied within the Hubbard model on a honeycomb lattice. By using the determinant quantum Monte Carlo (DQMC) method, it is found that the ferromagnetic fluctuations at the zigzag edge dominate around half-filling, and that the fluctuations are strengthened markedly by the on-site Coulomb interaction U, which may lead to a possible high-temperature edge ferromagnetic behaviour in low-doped zigzag graphene nanoribbons.