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Taking the clue from the modern theory of polarization [Rev. Mod. Phys. 66, 899 (1994)], we identify an operator to distinguish between Z2-even (trivial) and Z2-odd (topological) insulators in two spatial dimen- sions. Its definition extends the position operator [Phys. Rev. Lett. 82, 370 (1999)], which was introduced in one-dimensional systems. We first show a few examples of noninteracting models where single-particle wave functions are defined and allow for a direct comparison with standard techniques on large system sizes. Then, we illustrate its applicability for an interacting model on a small cluster where exact diagonalizations are available. Its formulation in the Fock space allows a direct computation of expectation values over the ground-state wave function (or any approximation of it), thus, allowing us to investigate generic interacting systems, such as strongly correlated topological insulators.

By using variational quantum Monte Carlo techniques, we investigate the instauration of stripes (i.e., charge and spin inhomogeneities) in the Hubbard model on the square lattice at hole doping $\delta=1/8$, with both nearest- ($t$) and next-nearest-neighbor hopping ($t^\prime$). Stripes with different wavelengths $\lambda$ (denoting the periodicity of the charge inhomogeneity) and character (bond- or site-centered) are stabilized for sufficiently large values of the electron-electron interaction $U/t$. The general trend is that $\lambda$ increases going from negative to positive values of $t^\prime/t$ and decreases by increasing $U/t$. In particular, the $\lambda=8$ stripe obtained for $t^\prime=0$ and $U/t=8$ [L.F. Tocchio, A. Montorsi, and F. Becca, SciPost Phys. {\bf 7}, 21 (2019)] shrinks to $\lambda=6$ for $U/t\gtrsim 10$. For $t^\prime/t0$, stripes with wavelength $\lambda=12$ and $\lambda=16$ are also obtained. In all these cases, pair-pair correlations are highly suppressed with respect to the uniform state (obtained for large values of $|t^\prime/t|$), suggesting that striped states are not superconducting at $\delta=1/8$., Comment: 18 pages, 10 figures, submission to SciPost

Neural networks have been recently proposed as variational wave functions for quantum many-body systems [G. Carleo and M. Troyer, Science 355, 602 (2017)]. In this work, we focus on a specific architecture, known as Restricted Boltzmann Machine (RBM), and analyse its accuracy for the spin-1/2 $J_1-J_2$ antiferromagnetic Heisenberg model in one spatial dimension. The ground state of this model has a non-trivial sign structure, especially for $J_2/J_1>0.5$, forcing us to work with complex-valued RBMs. Two variational Ansätze are discussed: one defined through a fully complex RBM, and one in which two different real-valued networks are used to approximate modulus and phase of the wave function. In both cases, translational invariance is imposed by considering linear combinations of RBMs, giving access also to the lowest-energy excitations at fixed momentum $k$. We perform a systematic study on small clusters to evaluate the accuracy of these wave functions in comparison to exact results, providing evidence for the supremacy of the fully complex RBM. Our calculations show that this kind of Ansätze is very flexible and describes both gapless and gapped ground states, also capturing the incommensurate spin-spin correlations and low-energy spectrum for $J_2/J_1>0.5$. The RBM results are also compared to the ones obtained with Gutzwiller-projected fermionic states, often employed to describe quantum spin models [F. Ferrari, A. Parola, S. Sorella and F. Becca, Phys. Rev. B 97, 235103 (2018)]. Contrary to the latter class of variational states, the fully-connected structure of RBMs hampers the transferability of the wave function from small to large clusters, implying an increase of the computational cost with the system size., 21 pages, 12 figures, submitted to Scipost Physics

The Hubbard model on the kagome lattice is presently often considered as a minimal model to describe the rich low-temperature behavior of AV$_{3}$Sb$_{5}$ compounds (with A=K, Rb, Cs), including charge-density waves (CDWs), superconductivity, and possibly broken time-reversal symmetry. Here, we investigate, via variational Jastrow-Slater wave functions, the properties of its ground state when both onsite $U$ and nearest-neighbor $V$ Coulomb repulsions are considered at the van Hove filling. Our calculations reveal the presence of different interaction-driven CDWs and, contrary to previous renormalization-group studies, the absence of ferromagnetism and charge- or spin-bond order. No signatures of chiral phases are detected. Remarkably, the CDWs triggered by the nearest-neighbor repulsion possess charge disproportionations that are not compatible with the ones observed in AV$_{3}$Sb$_{5}$. As an alternative mechanism to stabilize charge-bond order, we consider the electron-phonon interaction, modeled by coupling the hopping amplitudes to quantum phonons, as in the Su-Schrieffer-Heeger model. Our results show the instability towards a tri-hexagonal distortion with $2\times 2$ periodicity, in a closer agreement with experimental findings.

We assess the ground-state phase diagram of the ${J}_{1}\text{\ensuremath{-}}{J}_{2}$ Heisenberg model on the Kagome lattice by employing Gutzwiller-projected fermionic wave functions. Within this framework, different states can be represented, defined by distinct unprojected fermionic Hamiltonians that include hopping and pairing terms, as well as a coupling to local Zeeman fields to generate magnetic order. For ${J}_{2}=0$, the so-called U(1) Dirac state, in which only hopping is present (such as to generate a $\ensuremath{\pi}$-flux in the hexagons), has been shown to accurately describe the exact ground state [Y. Iqbal, F. Becca, S. Sorella, and D. Poilblanc, Phys. Rev. B 87, 060405(R) (2013); Y.-C. He, M. P. Zaletel, M. Oshikawa, and F. Pollmann, Phys. Rev. X 7, 031020 (2017).]. Here we show that its accuracy improves in the presence of a small antiferromagnetic superexchange ${J}_{2}$, leading to a finite region where the gapless spin liquid is stable; then, for ${J}_{2}/{J}_{1}=0.11(1)$, a first-order transition to a magnetic phase with pitch vector $\mathbf{q}=(0,0)$ is detected by allowing magnetic order within the fermionic Hamiltonian. Instead, for small ferromagnetic values of $|{J}_{2}|/{J}_{1}$, the situation is more contradictory. While the U(1) Dirac state remains stable against several perturbations in the fermionic part (i.e., dimerization patterns or chiral terms), its accuracy clearly deteriorates on small systems, most notably on 36 sites where exact diagonalization is possible. Then, on increasing the ratio $|{J}_{2}|/{J}_{1}$, a magnetically ordered state with $\sqrt{3}\ifmmode\times\else\texttimes\fi{}\sqrt{3}$ periodicity eventually overcomes the U(1) Dirac spin liquid. Within the ferromagnetic ${J}_{2}$ regime, evidence is shown in favor of a first-order transition at ${J}_{2}/{J}_{1}=\ensuremath{-}0.065(5)$.

We show that gapless spin liquids, which are potential candidates to describe the ground state of frustrated Heisenberg models in two dimensions, become trivial insulators on cylindrical geometries with an even number of legs. In particular, we report calculations for Gutzwiller-projected fermionic states on strips of square and kagome lattices. By choosing different boundary conditions for the fermionic degrees of freedom, both gapless and gapped states may be realized, the latter ones having a lower variational energy. The direct evaluation of static and dynamical correlation functions, as well as overlaps between different states, allows us to demonstrate the sharp difference between the ground-state properties obtained within cylinders or directly in the two-dimensional lattice. Our results shed light on the difficulty to detect bona fide gapless spin liquids in such cylindrical geometries., 9 pages, 10 figures

The recent progress in the optimization of two-dimensional tensor networks [H.-J. Liao, J.-G. Liu, L. Wang, and T. Xiang, Phys. Rev. X ${\bf 9}$, 031041 (2019)] based on automatic differentiation opened the way towards precise and fast optimization of such states and, in particular, infinite projected entangled-pair states (iPEPS) that constitute a generic-purpose ${\it Ansatz}$ for lattice problems governed by local Hamiltonians. In this work, we perform an extensive study of a paradigmatic model of frustrated magnetism, the $J_1-J_2$ Heisenberg antiferromagnet on the square lattice. By using advances in both optimization and subsequent data analysis, through finite correlation-length scaling, we report accurate estimations of the magnetization curve in the N\'eel phase for $J_2/J_1 \le 0.45$. The unrestricted iPEPS simulations reveal an $U(1)$ symmetric structure, which we identify and impose on tensors, resulting in a clean and consistent picture of antiferromagnetic order vanishing at the phase transition with a quantum paramagnet at $J_2/J_1 \approx 0.46(1)$. The present methodology can be extended beyond this model to study generic order-to-disorder transitions in magnetic systems., Comment: 12 pages, 9 figures, source code available at https://github.com/jurajHasik/peps-torch

The existence of a gapped chiral spin liquid has been recently suggested in the vicinity of the metal-insulator transition of the Hubbard model on the triangular lattice, by intensive density-matrix renormalization group (DMRG) simulations [A. Szasz, J. Motruk, M.P. Zaletel, and J.E. Moore, Phys. Rev. X {\bf 10}, 021042 (2020)]. Here, we report the results obtained within the variational Monte Carlo technique based upon Jastrow-Slater wave functions, implemented with backflow correlations. As in DMRG calculations, we consider $N$-leg cylinders. For $N=4$ and in the presence of a next-nearest neighbor hopping, a chiral spin liquid emerges between the metal and the insulator with magnetic quasi-long-range order. Within our approach, the chiral state is gapped and breaks the reflection symmetry. By contrast, for both $N=5$ and $N=6$, the chiral spin liquid is not the state with the lowest variational energy: in the former case a nematic spin liquid is found in the entire insulating regime, while for the less frustrated case with $N=6$ the results are very similar to the one obtained on two-dimensional clusters [L.F. Tocchio, A. Montorsi, and F. Becca, Phys. Rev. B {\bf 102}, 115150 (2020)], with an antiferromagnetic phase close to the metal-insulator transition and a nematic spin liquid in the strong-coupling regime., Comment: 9 pages, 7 figures

The existence and stability of spin-liquid phases represent a central topic in the field of frustrated magnetism. While a few examples of spin-liquid ground states are well established in specific models (e.g. the Kitaev model on the honeycomb lattice), recent investigations have suggested the possibility of their appearance in several Heisenberg-like models on frustrated lattices. An important related question concerns the stability of spin liquids in the presence of small perturbations in the Hamiltonian. In this respect, the magnetoelastic interaction between spins and phonons represents a relevant and physically motivated perturbation, which has been scarcely investigated so far. In this work, we study the effect of the spin-phonon coupling on prototypical models of frustrated magnetism. We adopt a variational framework based upon Gutzwiller-projected wave functions implemented with a spin-phonon Jastrow factor, providing a full quantum treatment of both spin and phonon degrees of freedom. The results on the frustrated $J_1-J_2$ Heisenberg model on one- and two-dimensional (square) lattices show that, while a valence-bond crystal is prone to lattice distortions, a gapless spin liquid is stable for small spin-phonon couplings. In view of the ubiquitous presence of lattice vibrations, our results are particularly important to demonstrate the possibility that gapless spin liquids may be realized in real materials., Comment: 10 pages, 10 figures

The spin-$1/2$ ${J}_{1}$-${J}_{2}$ Heisenberg model on the square lattice represents one of the simplest examples in which the effects of magnetic interactions may suppress magnetic order, eventually leading to a pure quantum phase with no local order parameters. This model has been extensively studied in the last three decades, with conflicting results. Here, by using Gutzwiller-projected wave functions and recently developed methods to assess the low-energy spectrum, we show the existence of a level crossing between the lowest-energy triplet and singlet excitations for ${J}_{2}/{J}_{1}\ensuremath{\approx}0.54$. This fact supports the existence of a phase transition between a gapless spin liquid (which is stable for $0.48\ensuremath{\lesssim}{J}_{2}/{J}_{1}\ensuremath{\lesssim}0.54$) and a valence-bond solid (for $0.54\ensuremath{\lesssim}{J}_{2}/{J}_{1}\ensuremath{\lesssim}0.6$), even though no clear sign of dimer order is visible in the correlations functions. These results, which confirm recent density-matrix renormalization calculations on cylindrical clusters [L. Wang and A. W. Sandvik, Phys. Rev. Lett. 121, 107202 (2018)], reconcile the contradicting results obtained within different approaches over the years.

By using a variational Monte Carlo technique based upon Gutzwiller-projected fermionic states, we investigate the dynamical structure factor of the antiferromagnetic S = 1/2 Heisenberg model on the honeycomb lattice, in presence of first-neighbor (J

We introduce variational wave functions to evaluate the ground-state properties of spin-phonon coupled systems described by the Su-Schrieffer-Heeger model. Quantum spins and phonons are treated on equal footing within a Monte Carlo sampling, and different regimes are investigated. We show that the proposed variational Ansatz yields good agreement with previous density-matrix renormalization group results in one dimension and is able to accurately describe the spin-Peierls transition. This variational approach is neither constrained by the magnetoelastic-coupling strength nor by the dimensionality of the systems considered, thus allowing future investigations in more general cases, which are relevant to spin-liquid and topological phases in two spatial dimensions., 7 pages, 5 figures

By using a variational Monte Carlo technique based upon Gutzwiller-projected fermionic states, we investigate the dynamical structure factor of the antiferromagnetic $S=1/2$ Heisenberg model on the honeycomb lattice, in presence of first-neighbor ($J_1$) and second-neighbor ($J_2$) couplings, for ${J_2 < 0.5 J_1}$. The ground state of the system shows long-range antiferromagnetic order for ${J_2/J_1 \lesssim 0.23}$, plaquette valence-bond order for ${0.23 \lesssim J_2/J_1 \lesssim 0.36}$, and columnar dimer order for ${J_2/J_1 \gtrsim 0.36}$. Within the antiferromagnetic state, a well-defined magnon mode is observed, whose dispersion is in relatively good agreement with linear spin-wave approximation for $J_2=0$. When a nonzero second-neighbor super-exchange is included, a roton-like mode develops around the $K$ point (i.e., the corner of the Brillouin zone). This mode softens when $J_2/J_1$ is increased and becomes gapless at the transition point, $J_2/J_1 \approx 0.23$. Here, a broad continuum of states is clearly visible in the dynamical spectrum, suggesting that nearly-deconfined spinon excitations could exist, at least at relatively high energies. For larger values of $J_2/J_1$, valence-bond order is detected and the spectrum of the system becomes clearly gapped, with a triplon mode at low energies. This is particularly evident for the spectrum of the dimer valence-bond phase, in which the triplon mode is rather well separated from the continuum of excitations that appears at higher energies.

The infinite projected entangled pair states (iPEPS) technique [J. Jordan {\it et al.}, Phys. Rev. Lett. {\bf 101}, 250602 (2008)] has been widely used in the recent years to assess the properties of two-dimensional quantum systems, working directly in the thermodynamic limit. This formalism, which is based upon a tensor-network representation of the ground-state wave function, has several appealing features, e.g., encoding the so-called area law of entanglement entropy by construction; still, the method presents critical issues when dealing with the optimization of tensors, in order to find the best possible approximation to the exact ground state of a given Hamiltonian. Here, we discuss the obstacles that arise in the optimization by imaginary-time evolution within the so-called simple and full updates and connect them to the emergence of a sharp multiplet structure in the "virtual" indices of tensors. In this case, a generic choice of the bond dimension $D$ is not compatible with the multiplets and leads to a symmetry breaking (e.g., generating a finite magnetic order). In addition, varying the initial guess, different final states may be reached, with very large deviations in the magnetization value. In order to exemplify this behavior, we show the results of the $S=1/2$ Heisenberg model on an array of coupled ladders, for which a vanishing magnetization below the critical interladder coupling is recovered only for selected values of $D$, while a blind optimization with a generic $D$ gives rise to a finite magnetization down to the limit of decoupled ladders., 9 pages, 9 figures

Numerical modeling characterizes how collective excitations change in an ensemble of quantum spins as the system transitions from an ordered magnet to a spin liquid.

Short-range antiferromagnetic correlations are known to open a spin gap in the repulsive Hubbard model on ladders with $M$ legs, when $M$ is even. We show that the spin gap originates from the formation of correlated pairs of electrons with opposite spin, captured by the hidden ordering of a spin-parity operator. Since both spin gap and parity vanish in the two-dimensional limit, we introduce the fractional generalization of spin parity and prove that it remains finite in the thermodynamic limit. Our results are based upon variational wave functions and Monte Carlo calculations: performing a finite size-scaling analysis with growing $M$, we show that the doping region where the parity is finite coincides with the range in which superconductivity is observed in two spatial dimensions. Our observations support the idea that superconductivity emerges out of spin gapped phases on ladders, driven by a spin-pairing mechanism, in which the ordering is conveniently captured by the finiteness of the fractional spin-parity operator., Comment: 16 pages, 7 figures, submission to SciPost

Variational wave functions have enabled exceptional scientific breakthroughs related to the understanding of novel phases of matter. Examples include the Bardeen-Cooper-Schrieffer theory of superconductivity, the description of the fractional quantum Hall effect through the Laughlin state, and Feynman's variational understanding of large-scale quantum effects in liquid Helium. More recently, Gutzwiller-projected wave functions, typically constructed from fermionic degrees of freedom, have been employed to examine quantum spin models in the presence of competing interactions, where exotic phases with no spontaneous symmetry breaking and fractional excitations may exist. In this work, we investigate the aforementioned fermionic wave functions supplemented with neural networks, specifically with the so-called restricted Boltzmann machine (RBM), to boost their accuracy and obtain reliable approximations to the ground state of generic spin models. In particular, we apply our neural augmented fermionic construction to the description of both magnetically ordered and disordered phases of increasing complexity, including cases where the ground state displays a non-trivial sign structure. Even though the RBM state is by far more effective for N\'eel states endowed with a particularly simple sign structure, it provides a significant improvement over the original fermionic state in highly frustrated regimes where a complex sign structure is anticipated, thus marking the path to an understanding of strongly-correlated spin models on the lattice via neural Gutzwiller-projected variational wave functions., Comment: 13 pages, 10 figures

We employ a variational Monte Carlo approach to efficiently obtain the dynamical structure factor for the spin-1/2 $J_1-J_2$ Heisenberg model on the square lattice. Upon increasing the frustrating ratio $J_2/J_1$, the ground state undergoes a continuous transition from a N\'eel antiferromagnet to a $\mathbb{Z}_{2}$ gapless spin liquid. We identify the characteristic spectral features in both phases and highlight the existence of a broad continuum of excitations in the proximity of the spin-liquid phase. The magnon branch, which dominates the spectrum of the unfrustrated Heisenberg model, gradually loses its spectral weight, thus releasing nearly-deconfined spinons, whose signatures are visible even in the magnetically ordered state. Our results show how free spinons emerge across a quantum critical point, providing evidence for the fractionalization of magnons into deconfined spinons., Comment: 5 pages, 3 figures + supplemental materials

The dynamical spin structure factor is computed within a variational framework to study the one-dimensional $J_1-J_2$ Heisenberg model. Starting from Gutzwiller-projected fermionic wave functions, the low-energy spectrum is constructed from two-spinon excitations. The direct comparison with Lanczos calculations on small clusters demonstrates the excellent description of both gapless and gapped (dimerized) phases, also including incommensurate structures for $J_2/J_1>0.5$. Calculations on large clusters show how the intensity evolves when increasing the frustrating ratio and give an unprecedented accurate characterization of the dynamical properties of (non-integrable) frustrated spin models.

We explore the ground-state properties of the two-band Hubbard model with degenerate electronic bands, parametrized by nearest-neighbor hopping $t$, intra- and inter-orbital on-site Coulomb repulsions $U$ and $U^\prime$, and Hund coupling $J$, focusing on the case with $J>0$. Using Jastrow-Slater wave functions, we consider both states with and without magnetic/orbital order. Electron pairing can also be included in the wave function, in order to detect the occurrence of superconductivity for generic electron densities $n$. When no magnetic/orbital order is considered, the Mott transition is continuous for $n=1$ (quarter filling); instead, at $n=2$ (half filling), it is first order for small values of $J/U$, while it turns out to be continuous when the ratio $J/U$ is increased. A significant triplet pairing is present in a broad region around $n=2$. By contrast, singlet superconductivity (with $d$-wave symmetry) is detected only for small values of the Hund coupling and very close to half filling. When including magnetic and orbital order, the Mott insulator acquires antiferromagnetic order for $n=2$; instead, for $n=1$ the insulator has ferromagnetic and antiferro-orbital orders. In the latter case, a metallic phase is present for small values of $U/t$ and the metal-insulator transition becomes first order. In the region with $1, Comment: 11 pages, 10 figures

The nature of the ground state of the spin $S=1/2$ Heisenberg antiferromagnet on the kagome lattice with breathing anisotropy (i.e., with different superexchange couplings $J_{\vartriangle}$ and $J_{\triangledown}$ within elementary up- and down-pointing triangles) is investigated within the framework of Gutzwiller projected fermionic wave functions and Monte Carlo methods. We analyze the stability of the U(1) Dirac spin liquid with respect to the presence of fermionic pairing that leads to a gapped $\mathbb{Z}_{2}$ spin liquid. For several values of the ratio $J_{\triangledown}/J_{\vartriangle}$, the size scaling of the energy gain due to the pairing fields and the variational parameters are reported. Our results show that the energy gain of the gapped spin liquid with respect to the gapless state either vanishes for large enough system size or scales to zero in the thermodynamic limit. Similarly, the optimized pairing amplitudes (responsible for opening the spin gap) are shown to vanish in the thermodynamic limit. Our outcome is corroborated by the application of one and two Lanczos steps to the gapless and gapped wave functions, for which no energy gain of the gapped state is detected when improving the quality of the variational states. Finally, we discuss the competition with the "simplex" $\mathbb{Z}_{2}$ resonating-valence-bond spin liquid, valence-bond crystal, and nematic states in the strongly anisotropic regime, i.e., $J_{\triangledown} \ll J_{\vartriangle}$., Published version. Main paper (9 pages, 7 figures) + Supplemental Material (4 tables)

Quantum Averages and Statistical Samplings In this chapter, we discuss the general framework in which the variational Monte Carlo methods are defined and few important implementations for interacting systems of bosons and fermions on the lattice. The main advantage of considering this approach relies on the variational principle that has been shown in section 1.4: the energy of a given quantum state is always bounded from below by the exact ground-state one, giving us the route to obtain the best possible solution to the problem. In most cases, a suitable parametrization of the variational wave function allows us to consider a wide range of different quantum phases (e.g., metals, superconductors, and insulators). By performing an optimization of the parameters, we can reach the lowest-energy state, which is expected to capture the correct ground-state behavior. Therefore, variational wave functions represent a flexible and valuable approach to get important insights into the low-energy properties of models that cannot be solved by exact methods. By contrast, the main limitation of this approach is the fact that it is based on a given Ansatz , which may contain a relevant bias that cannot be removed within the chosen parametrization. We also mention that variational wave functions can be easily defined and treated for a wide class of models, irrespective of the range of interactions and the dimension of the local (i.e., single-site) Hilbert space, which can be even infinite and does not need the use of an uncontrolled cutoff to work with a finite-dimensional space. In this respect, variational Monte Carlo is better than other methods, like densitymatrix renormalization group or tensor-network methods in which the complexity dramatically increases with both the range of the interaction and the dimension of the local Hilbert space (White, 1992; Schollwock, 2005, 2011). Let us start by describing the general framework in which variational Monte Carlo methods are defined. First of all, we fix a complete basis set in the Hilbert space, in which (for simplicity) the states are taken to be orthogonal and normalized such that: Then, any quantum state can be written as: In turn, the expectation value of an operator over a given variational wave function takes the following form: The main problem in evaluating the expectation value is that the number of configurations in the sum is exponentially large with the number of particles.

By using variational wave functions and quantum Monte Carlo techniques, we investigate the interplay between electron-electron and electron-phonon interactions in the two-dimensional Hubbard-Holstein model. Here, the ground-state phase diagram is triggered by several energy scales, i.e., the electron hopping $t$, the on-site electron-electron interaction $U$, the phonon energy $\omega_0$, and the electron-phonon coupling $g$. At half filling, the ground state is an antiferromagnetic insulator for $U \gtrsim 2g^2/\omega_0$, while it is a charge-density-wave (or bi-polaronic) insulator for $U \lesssim 2g^2/\omega_0$. In addition to these phases, we find a superconducting phase that intrudes between them. For $\omega_0/t=1$, superconductivity emerges when both $U/t$ and $2g^2/t\omega_0$ are small; then, by increasing the value of the phonon energy $\omega_0$, it extends along the transition line between antiferromagnetic and charge-density-wave insulators. Away from half filling, phase separation occurs when doping the charge-density-wave insulator, while a uniform (superconducting) ground state is found when doping the superconducting phase. In the analysis of finite-size effects, it is extremely important to average over twisted boundary conditions, especially in the weak-coupling limit and in the doped case., Comment: 11 pages, 10 figures

Using variational wave functions and Monte Carlo techniques, we study the antiferromagnetic Heisenberg model with first-neighbor $J_1$ and second-neighbor $J_2$ antiferromagnetic couplings on the honeycomb lattice. We perform a systematic comparison of magnetically ordered and nonmagnetic states (spin liquids and valence-bond solids) to obtain the ground-state phase diagram. N\'eel order is stabilized for small values of the frustrating second-neighbor coupling. Increasing the ratio $J_2/J_1$, we find strong evidence for a continuous transition to a nonmagnetic phase at $J_2/J_1 \approx 0.23$. Close to the transition point, the Gutzwiller-projected uniform resonating valence bond state gives an excellent approximation to the exact ground-state energy. For $0.23 \lesssim J_2/J_1 \lesssim 0.4$, a gapless $Z_2$ spin liquid with Dirac nodes competes with a plaquette valence-bond solid. In contrast, the gapped spin liquid considered in previous works has significantly higher variational energy. Although the plaquette valence-bond order is expected to be present as soon as the N\'eel order melts, this ordered state becomes clearly favored only for $J_2/J_1 \gtrsim 0.3$. Finally, for $0.36 \lesssim J_2/J_1 \le 0.5$, a valence-bond solid with columnar order takes over as the ground state, being also lower in energy than the magnetic state with collinear order. We perform a detailed finite-size scaling and standard data collapse analysis, and we discuss the possibility of a deconfined quantum critical point separating the N\'eel antiferromagnet from the plaquette valence-bond solid., Comment: 10 pages, 12 figures

The Mott insulator is characterized by having small deviations around the (integer) average particle density n, with pairs with n-1 and n+1 particles forming bound states. In one dimension, the effect is captured by a non-zero value of a non-local "string" of parities, which instead vanishes in the superfluid phase where density fluctuations are large. Here, we investigate the interaction induced transition from the superfluid to the Mott insulator, in the paradigmatic Bose Hubbard model at n=1. By means of quantum Monte Carlo simulations and finite size scaling analysis on LxM ladders, we explore the behavior of "brane" parity operators for L going to infinity from one dimension (i.e., M=1) to two dimensions (i.e., M going to infinity). We confirm the conjecture that, adopting a standard definition, their average value decays to zero in two dimensions also in the insulating phase, evaluating the scaling factor of the "perimeter law" [S.P. Rath et al., Ann. Phys. (N.Y.) 334, 256 (2013)]. Upon introducing a further phase in the brane parity, we show that its expectation value becomes non-zero in the insulator, while still vanishing at the transition to the superfluid phase. These quantities are directly accessible to experimental measures, thus providing an insightful signature of the Mott insulator., 5 pages, 6 figures, updated version

The search for unconventional phases of matter, such as quantum spin liquids (QSL), is one of the fundamental and most debated issues in condensed matter physics. While gapped spin liquids have been widely studied and are now accepted to exist in nature, the existence and stability of gapless spin liquids is more controversial. The authors present their analysis of the frustrated antiferromagnetic spin model on a triangular lattice, which has been suggested very recently as a platform to host QSLs. They use a combination of several numerical techniques to show that a gapless spin liquid, which can be described via emergent interacting Dirac fermions, proves to be an excellent candidate ground state to describe the frustrated regime for the spin model.

By using variational wave functions and quantum Monte Carlo techniques, we investigate the complete phase diagram of the Heisenberg model on the anisotropic triangular lattice, where two out of three bonds have superexchange couplings J and the third one has instead J'. This model interpolates between the square lattice and the isotropic triangular one, for J'/J

We consider the one-band Hubbard model on the square lattice by using variational and Green's function Monte Carlo methods, where the variational states contain Jastrow and backflow correlations on top of an uncorrelated wave function that includes BCS pairing and magnetic order. At half filling, where the ground state is antiferromagnetically ordered for any value of the on-site interaction $U$, we can identify a hidden critical point $U_{\rm Mott}$, above which a finite BCS pairing is stabilized in the wave function. The existence of this point is reminiscent of the Mott transition in the paramagnetic sector and determines a separation between a Slater insulator (at small values of $U$), where magnetism induces a potential energy gain, and a Mott insulator (at large values of $U$), where magnetic correlations drive a kinetic energy gain. Most importantly, the existence of $U_{\rm Mott}$ has crucial consequences when doping the system: We observe a tendency to phase separation into a hole-rich and a hole-poor region only when doping the Slater insulator, while the system is uniform by doping the Mott insulator. Superconducting correlations are clearly observed above $U_{\rm Mott}$, leading to the characteristic dome structure in doping. Furthermore, we show that the energy gain due to the presence of a finite BCS pairing above $U_{\rm Mott}$ shifts from the potential to the kinetic sector by increasing the value of the Coulomb repulsion., Comment: 10 pages, 7 figures

International audience; Numerical results for ground state and excited state properties (energies, double occupancies, and Matsubara-axis self energies) of the single-orbital Hubbard model on a two-dimensional square lattice are presented, in order to provide an assessment of our ability to compute accurate results in the thermodynamic limit. Many methods are employed, including auxiliary field quantum Monte Carlo, bare and bold-line diagrammatic Monte Carlo, method of dual fermions, density matrix embedding theory, density matrix renormalization group, dynamical cluster approximation, diffusion Monte Carlo within a fixed node approximation, unrestricted coupled cluster theory, and multi-reference projected Hartree-Fock. Comparison of results obtained by different methods allows for the identification of uncertainties and systematic errors. The importance of extrapolation to converged thermodynamic limit values is emphasized. Cases where agreement between different methods is obtained establish benchmark results that may be useful in the validation of new approaches and the improvement of existing methods.

We show that Jastrow-Slater wave functions, in which a density-density Jastrow factor is applied onto an uncorrelated fermionic state, may possess long-range order even when all symmetries are preserved in the wave function. This fact is mainly related to the presence of a sufficiently strong Jastrow term (also including the case of full Gutzwiller projection, suitable for describing spin models). Selected examples are reported, including the spawning of N\'eel order and dimerization in spin systems, and the stabilization of charge and orbital order in itinerant electronic systems., Comment: 13 pages, 11 figures

We study the Mott metal-insulator transition in the two-band Hubbard model with different hopping amplitudes $t_1$ and $t_2$ for the two orbitals on the two-dimensional square lattice by using {\it non-magnetic} variational wave functions, similarly to what has been considered in the limit of infinite dimensions by dynamical mean-field theory. We work out the phase diagram at half filling (i.e., two electrons per site) as a function of $R=t_2/t_1$ and the on-site Coulomb repulsion $U$, for two values of the Hund's coupling $J=0$ and $J/U=0.1$. Our results are in good agreement with previous dynamical mean-field theory calculations, demonstrating that the non-magnetic phase diagram is only slightly modified from infinite to two spatial dimensions. Three phases are present: a metallic one, for small values of $U$, where both orbitals are itinerant; a Mott insulator, for large values of $U$, where both orbitals are localized because of the Coulomb repulsion; and the so-called orbital-selective Mott insulator (OSMI), for small values of $R$ and intermediate $U$'s, where one orbital is localized while the other one is still itinerant. The effect of the Hund's coupling is two-fold: on one side, it favors the full Mott phase over the OSMI; on the other side, it stabilizes the OSMI at larger values of $R$., 8 pages, 6 figures

We report variational Monte Carlo calculations for the spin-$\frac{1}{2}$ Heisenberg model on the kagome lattice in the presence of both nearest-neighbor ${J}_{1}$ and next-nearest-neighbor ${J}_{2}$ antiferromagnetic superexchange couplings. Our approach is based upon Gutzwiller projected fermionic states that represent a flexible tool to describe quantum spin liquids with different properties (e.g., gapless and gapped). We show that, on finite clusters, a gapped ${\mathbb{Z}}_{2}$ spin liquid can be stabilized in the presence of a finite ${J}_{2}$ superexchange, with a substantial energy gain with respect to the gapless $U(1)$ Dirac spin liquid. However, this energy gain vanishes in the thermodynamic limit, implying that, at least within this approach, the $U(1)$ Dirac spin liquid remains stable in a relatively large region of the phase diagram. For ${J}_{2}/{J}_{1}\ensuremath{\gtrsim}0.3$, we find that a magnetically ordered state with $\mathbf{q}=\mathbf{0}$ overcomes the magnetically disordered wave functions, suggesting the end of the putative gapless spin-liquid phase.

Gutzwiller-projected fermionic states can be efficiently implemented within quantum Monte Carlo calculations to define extremely accurate variational wave functions for Heisenberg models on frustrated two-dimensional lattices, not only for the ground state but also for low-energy excitations. The application of few Lanczos steps on top of these states further improves their accuracy, allowing calculations on large clusters. In addition, by computing both the energy and its variance, it is possible to obtain reliable estimations of exact results. Here, we report the cases of the frustrated Heisenberg models on square and Kagome lattices., Comment: 7 pages, 6 figures. Conference proceeding paper for XXVI IUPAP Conference on Computational Physics, CCP2014

We investigate the extended Heisenberg model on the Kagome lattice by using Gutzwiller projected fermionic states and the variational Monte Carlo technique. In particular, when both second- and third-neighbor super-exchanges are considered, we find that a gapped spin liquid described by non-trivial magnetic fluxes and long-range chiral-chiral correlations is energetically favored compared to the gapless U(1) Dirac state. Furthermore, the topological Chern number, obtained by integrating the Berry curvature, and the degeneracy of the ground state, by constructing linearly independent states, lead us to identify this flux state as the chiral spin liquid with $C=1/2$ fractionalized Chern number., 9 pages, 7 figures

By using the variational Monte Carlo technique, we study the spin-$1/2$ XXZ antiferromagnetic model (with easy-plane anisotropy) on the kagome lattice. A class of Gutzwiller projected fermionic states with a spin Jastrow factor is considered to describe either spin liquids (with $U(1)$ or $Z_2$ symmetry) or magnetically ordered phases (with ${\bf q}=(0,0)$ or ${\bf q}=(4\pi/3,0)$). We find that the magnetic states are not stable in the thermodynamic limit. Moreover, there is no energy gain to break the gauge symmetry from $U(1)$ to $Z_2$ within the spin-liquid states, as previously found in the Heisenberg model. The best variational wave function is therefore the $U(1)$ Dirac state, supplemented by the spin Jastrow factor. Furthermore, a vanishing $S=2$ spin gap is obtained at the variational level, in the whole regime from the $XY$ to the Heisenberg model., Comment: 7 pages, 7 figures

We report the NMR observation of spin superstructure in the 1 8 magnetization plateau phase of SrCu2(BO3)2, a quasi-2D dimer singlet spin system, at high magnetic fields near 28 T . The 1 8 phase is characterized by crystalization of triplets in a rhomboid unit cell with oscillating magnetization and separated from uniform phase by a first-order transition. Comparison between the Cu and B NMR spectra and theoretical calculations on the Shastry–Sutherland model enabled us to determine the three-dimensional spin superstructure. We also found that subtle structural feature of the buckling of magnetic layers produces anisotropic interactions, which lead to field-induced staggered magnetization.