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The detection of phase transitions is a fundamental challenge in condensed matter physics, traditionally addressed through analytical methods and direct numerical simulations. In recent years, machine learning techniques have emerged as powerful tools to complement these standard approaches, offering valuable insights into phase and structure determination. Additionally, they have been shown to enhance the application of traditional methods. In this work, we review recent advancements in this area, with a focus on our contributions to phase and structure determination using supervised and unsupervised learning methods in several systems: (a) 2D site percolation, (b) the 3D Anderson model of localization, (c) the 2D $J_1$-$J_2$ Ising model, and (d) the prediction of large-angle convergent beam electron diffraction patterns., Comment: 15 two-column pages and 8 figures, invited review to the JPSJ issue of Special Topics "Machine Learning Physics"

The spin-1/2 Heisenberg antiferromagnet on the diamond-decorated square lattice in the presence of a magnetic field displays various quantum phases including the Lieb-Mattis ferrimagnetic, dimer-tetramer, monomer-dimer, and spin-canted phases, in addition to the trivial fully saturated state. Thermodynamic properties of this model are investigated using several complementary analytical and numerical methods such as exact diagonalization up to the systems of 40 spins, an effective monomer-dimer description, sign-problem-free quantum Monte Carlo simulations for up to 180 spins, and a decoupling approximation. Our particular attention is focused on the parameter region favoring the dimer-tetramer phase. This ground state can be represented by a classical hard-dimer model on the square lattice and retains a macroscopic degeneracy even under a magnetic field. However, the description of the low-temperature thermodynamics close to the boundary between the macroscopically degenerate dimer-tetramer and the non-degenerate monomer-dimer phases requires an extended classical monomer-dimer lattice-gas model. Anomalous thermodynamic properties emerging in the vicinity of the dimer-tetramer phase are studied in detail. Under the adiabatic demagnetization we detect an enhanced magnetocaloric effect promoting an efficient cooling to absolute zero temperature, provided that the system reaches the dimer-tetramer ground state at zero field., Comment: 18 pages, 14 figures

Tensor network states have enjoyed great success at capturing aspects of strong correlation physics. However, obtaining dynamical correlators at non-zero temperatures is generically hard even using these methods. Here, we introduce a practical approach to computing such correlators using minimally entangled typical thermal states (METTS). While our primary method directly computes dynamical correlators of physical operators in real time, we propose extensions where correlations are evaluated in the complex-time plane. The imaginary time component bounds the rate of entanglement growth and strongly alleviates the computational difficulty allowing the study of larger system sizes. To extract the physical correlator one must take the limit of purely real-time evolution. We present two routes to obtaining this information (i) via an analytic correlation function in complex time combined with a stochastic analytic continuation method to obtain the real-time limit and (ii) a hermitian correlation function that asymptotically captures the desired correlation function quantitatively without requiring effort of numerical analytic continuation. We show that these numerical techniques capture the finite-temperature dynamics of the Shastry-Sutherland model - a model of interacting spin one-half in two dimensions., Comment: 20 pages, 17 figures

The quantum magnet SrCu$_2($BO$_3)_2$ and its remarkably accurate theoretical description, the spin-$1/2$ Shastry-Sutherland model, host a variety of intriguing phenomena such as a dimer ground state with a nearly flat band of triplon excitations, a series of magnetization plateaux, and a possible pressure-induced deconfined quantum critical point. One open puzzle originating from inelastic neutron scattering and Raman experiments is the anomalous broadening of the triplon modes at relatively low temperatures compared to the triplon gap $\Delta$. We demonstrate that the experimentally observed broadening is captured by the Shastry-Sutherland model. To this end, we develop a numerical simulation method based on matrix-product states to simulate dynamical spectral functions at nonzero temperatures accurately. Perturbative calculations identify the origin of this phenomenon as a small energy scale compared to $\Delta$ between single triplon and bound triplon states at the experimentally relevant model parameters., Comment: 5 pages, 5 figures

Detection of phase transitions is a critical task in statistical physics, traditionally pursued through analytic methods and direct numerical simulations. Recently, machine-learning techniques have emerged as promising tools in this context, with a particular focus on supervised and unsupervised learning methods, along with non-learning approaches. In this work, we study the performance of unsupervised learning in detecting phase transitions in the $J_1$-$J_2$ Ising model on the square lattice. The model is chosen due to its simplicity and complexity, thus providing an understanding of the application of machine-learning techniques in both straightforward and challenging scenarios. We propose a simple method based on a direct comparison of configurations. The reconstruction error, defined as the mean-squared distance between two configurations, is used to determine the critical temperatures ($T_c$). The results from the comparison of configurations are contrasted with that of the configurations generated by variational autoencoders. Our findings highlight that for certain systems, a simpler method can yield results comparable to more complex neural networks. This work contributes to the broader understanding of machine-learning applications in statistical physics and introduces an efficient approach to the detection of phase transitions using machine determination techniques., Comment: 17 pages, 12 figures

The spin-1/2 Ising-Heisenberg model on a diamond-decorated square lattice exhibits an intriguing temperature-driven phase transition in a magnetic field between a classical ferrimagnetic phase and a quantum monomer-dimer phase. A generalized decoration-iteration transformation accurately maps the considered model to an effective spin-1/2 Ising model on a square lattice with temperature-dependent effective interactions and field, whereby the effective field vanishes at the phase boundary separating the classical ferrimagnetic phase from the quantum monomer-dimer phase. Typical features of the magnetization, magnetic susceptibility and specific heat in the vicinity of discontinuous and continuous thermal phase transitions between the classical ferrimagnetic phase and the quantum monomer-dimer phase are elucidated., Comment: 6 pages, 6 figures, to be presented at 21st Conference of Czech and Slovak Physicists, 4.-7. 9. 2023 in Bratislava

We study the two-dimensional site-percolation model on a square lattice. In this paradigmatic model, sites are randomly occupied with probability $p$; a second-order phase transition from a non-percolating to a fully percolating phase appears at occupation density $p_c$, called percolation threshold. Through supervised deep learning approaches like classification and regression, we show that standard convolutional neural networks (CNNs), known to work well in similar image recognition tasks, can identify $p_c$ and indeed classify the states of a percolation lattice according to their $p$ content or predict their $p$ value via regression. When using instead of $p$ the spatial cluster correlation length $\xi$ as labels, the recognition is beginning to falter. Finally, we show that the same network struggles to detect the presence of a spanning cluster. Rather, predictive power seems lost and the absence or presence of a global spanning cluster is not noticed by a CNN with local convolutional kernel. Since the existence of such a spanning cluster is at the heart of the percolation problem, our results suggest that CNNs require careful application when used in physics, particularly when encountering less-explored situations., Comment: 10 pages, 12 figures

It is now well established theoretically and experimentally that a moir\'e pattern, due to a rotation of two atomic layers with respect to each other, creates low-energy flat bands. First discovered in twisted bilayer graphene, these new electronic states are at the origin of strong electronic correlations and even of unconventional superconductivity. Twisted bilayers (tb) of transition metal dichalcogenides (TMDs) also exhibit flat bands around their semiconductor gap at small rotation angles. In this paper, we present a DFT study to analyze the effect of the atomic relaxation on the low-energy bands of tb-MoS2 with a rotation angle of 5.09 degrees. We show that in-plane atomic relaxation is not essential here, while out-of-plane relaxation dominates the electronic structure. We propose a simple and efficient atomic model to predict this relaxation., Comment: 5 pages, 4 figures. arXiv admin note: text overlap with arXiv:2005.13054

This work tests the performance of Grover's search circuits on some IBM superconducting quantum devices in case of the size of search space $N=2^4$ and $N=2^5$. Ideally, we expect to get an outcome probability distribution that is clearly peaked at the goal (marked) state. However, the quantum circuit executed on real devices is vulnerable to noise which leads to fluctuations in the results. The contributions of the paper are therefore the following: a) it presents two new Grover's search circuits for $N=16$ which were not yet reported in the state of the art; b) it shows performance difference between simulation results and results obtained on real devices; c) it shows the need of adding error-correction on the circuit for $N\ge 2^5$., Comment: Submitted to IEEE Information Theory Workshop 2023; 5 pages

The thermal phase transitions of a spin-1/2 Ising-Heisenberg model on the diamond-decorated square lattice in a magnetic field are investigated using a decoration-iteration transformation and classical Monte Carlo simulations. A generalized decoration-iteration transformation maps this model exactly onto an effective classical Ising model on the square lattice with temperature-dependent effective nearest-neighbor interactions and magnetic field strength. The effective field vanishes along a ground-state phase boundary of the original model, separating a ferrimagnetic and a quantum monomer-dimer phase. At finite temperatures this phase boundary gives rise to an exactly solvable surface of discontinuous (first-order) phase transitions, which terminates in a line of Ising critical points. The existence of discontinuous reentrant phase transitions within a narrow parameter regime is reported and explained in terms of the low-energy excitations from both phases. These exact results, obtained from the mapping to the zero-field effective Ising model are corroborated by classical Monte Carlo simulations of the effective model., Comment: 17 pages, 15 figures

The spin-1/2 Heisenberg antiferromagnet on the frustrated diamond-decorated square lattice is known to feature various zero-field ground-state phases, consisting of extended monomer-dimer and dimer-tetramer ground states as well as a ferrimagnetic regime. Using a combination of analytical arguments, density matrix renormalization group (DMRG), exact diagonalization, as well as sign-problem-free quantum Monte Carlo (QMC) calculations, we investigate the properties of this system and the related Lieb lattice in the presence of a finite magnetic field, addressing both the ground-state phase diagram as well as several thermodynamic properties. In addition to the zero-field ground states, we find at high magnetic field a spin-canted phase with a continuously rising magnetization for increasing magnetic field strength, as well as the fully polarized paramagnetic phase. At intermediate field strength, we identify a first-order quantum phase transition line between the ferrimagnetic and the monomer-dimer regime. This first-order line extends to finite temperatures, terminating in a line of critical points that belong to the universality class of the two-dimensional Ising model., Comment: 16 pages, 17 figures; published version

We present a detailed study of the field-dependent specific heat of the bimetallic ferromagnetically coupled chain compound MnNi(NO$_2$)$_4$(en)$_2$, en = ethylenediamine. For this material, which in zero field orders antiferromagnetically below $T_N=2.45$ K, small fields suppress magnetic order. Instead, in such fields a double-peak like structure in the temperature dependence of the specific heat is observed. We attribute this behavior to the existence of an acoustic and an optical mode in the spin wave dispersion as result of the existence of two different spins per unit cell. We compare our experimental data to numerical results for the specific heat obtained by exact diagonalization and Quantum-Monte-Carlo simulations for the alternating spin chain model, using parameters that have been derived from the high-temperature behavior of the magnetic susceptibility. The interchain coupling is included in the numerical treatment at the mean-field level. We observe remarkable agreement between experiment and theory, including the ordering transition, using previously determined parameters. Furthermore, the observed strong effect of an applied magnetic field on the ordered state of MnNi(NO$_2$)$_4$(en)$_2$ promises interesting magnetocaloric properties., Comment: ca. 25 pages including 18 figures

Quantum Monte Carlo (QMC) simulations constitute nowadays one of the most powerful methods to study strongly correlated quantum systems, provided that no "sign problem" arises. However, many systems of interest, including highly frustrated magnets, suffer from an average sign that is close to zero in standard QMC simulations. Nevertheless, a possible sign problem depends on the simulation basis, and here we demonstrate how a suitable choice of cluster basis can be used to eliminate or at least reduce the sign problem in highly frustrated magnets that were so far inaccessible to efficient QMC simulations. We focus in particular on the application of a two-spin (dimer)-based QMC method to the thermodynamics of the spin-1/2 Shastry-Sutherland model for SrCu$_2$(BO$_3$)$_2$., Comment: 6 pages including 4 figures; to appear in the proceedings of the XXXII IUPAP Conference on Computational Physics (CCP2021); v2: list of authors changed

Recently, machine-learning methods have been shown to be successful in identifying and classifying different phases of the square-lattice Ising model. We study the performance and limits of classification and regression models. In particular, we investigate how accurately the correlation length, energy and magnetisation can be recovered from a given configuration. We find that a supervised learning study of a regression model yields good predictions for magnetisation and energy, and acceptable predictions for the correlation length., Comment: 6 pages, 5 figures, submitted to the Proceedings for XXXII IUPAP Conference on Computational Physics (2021)

We use deep-learning strategies to study the 2D percolation model on a square lattice. We employ standard image recognition tools with a multi-layered convolutional neural network. We test how well these strategies can characterise densities and correlation lengths of percolation states and whether the essential role of the percolating cluster is recognised., Comment: 6 pages, 14 figures, XXXII IUPAP Conference on Computational Physics

We investigate magnetic instabilities in charge-neutral twisted bilayer graphene close to so-called "magic angles" using a combination of real-space Hartree-Fock and dynamical mean-field theories. In view of the large size of the unit cell close to magic angles, we examine a previously proposed rescaling that permits to mimic the same underlying flat minibands at larger twist angles. We find that localized magnetic states emerge for values of the Coulomb interaction $U$ that are significantly smaller than what would be required to render an isolated layer antiferromagnetic. However, this effect is overestimated in the rescaled system, hinting at a complex interplay of flatness of the minibands close to the Fermi level and the spatial extent of the corresponding localized states. Our findings shed new light on perspectives for experimental realization of magnetic states in charge-neutral twisted bilayer graphene., Comment: 23 pages including 7 multi-panel figures; published version

The high-field regime of the spin-s XXZ antiferromagnet on the kagome lattice gives rise to macroscopically degenerate ground states thanks to a completely flat lowest single-magnon band. The corresponding excitations can be localized on loops in real space and have been coined "localized magnons". Thus, the description of the many-body ground states amounts to characterizing the allowed classical loop configurations and eliminating the quantum mechanical linear relations between them. Here, we investigate this loop-gas description on finite kagome lattices with open boundary conditions and compare the results with exact diagonalization for the spin-1/2 XY model on the same lattice. We find that the loop gas provides an exact account of the degenerate ground-state manifold while a hard-hexagon description misses contributions from nested loop configurations. The densest packing of the loops corresponds to a magnon crystal that according to the zero-temperature magnetization curve is a stable ground state of the spin-1/2 XY model in a window of magnetic fields of about 4% of the saturation field just below this saturation field. We also present numerical results for the specific heat obtained by the related methods of thermal pure quantum (TPQ) states and the finite-temperature Lanczos method (FTLM). For a field in the stability range of the magnon crystal, one finds a low-temperature maximum of the specific heat that corresponds to a finite-temperature phase transition into the magnon crystal at low temperatures., Comment: published version; 17 pages of text including 10 figures and Ukrainian abstract

Moir\'e patterns are known to confine electronic states in transition metal dichalcogenide bilayers, thus generalizing the notion of magic angles discovered in twisted bilayer graphene to semiconductors. Here, we present a revised Slater-Koster tight-binding model that facilitates the first reliable and systematic studies of such states in twisted bilayer MoS$_2$ for the whole range of rotation angles $\theta$. We show that isolated bands appear at low energy for $\theta \lesssim 5 - 6^\circ$. Moreover, these bands become "flatbands", characterized by a vanishing average velocity, for the smallest angles $\theta \lesssim 2^\circ$., Comment: 13 pages, 14 figures

We investigate the spin-dependent thermoelectric effect of graphene flakes with magnetic edges in the ballistic regime. Employing static, respectively, dynamic mean-field theory we first show that magnetism appears at the zigzag edges for a window of Coulomb interactions that increases significantly with increasing flake size. We then use the Landauer formalism in the framework of the non-equilibrium Green's function method to calculate the spin and charge currents in magnetic hexagonal graphene flakes by varying the temperature of the junction for different flake sizes. While in non-magnetic gated graphene the temperature gradient drives a charge current, we observe a significant spin current for hexagonal graphene flakes with magnetic zigzag edges. Specifically, we show that in the "meta" configuration of a hexagonal flake subject to weak Coulomb interactions, a pure spin current can be driven just by a temperature gradient in a temperature range that is promising for device applications. Bigger flakes are found to yield a bigger window of Coulomb interactions where such spin currents are induced by the magnetic zigzag edges, and larger values of the current., Comment: 12 pages, 7 figures; published version with expanded discussion of edge magnetism (section III A) and some other smaller changes

We study the one-band Hubbard model on the honeycomb lattice using a combination of quantum Monte Carlo (QMC) simulations and static as well as dynamical mean-field theory (DMFT). This model is known to show a quantum phase transition between a Dirac semi-metal and the antiferromagnetic insulator. The aim of this article is to provide a detailed comparison between these approaches by computing static properties, notably ground-state energy, single-particle gap, double occupancy, and staggered magnetization, as well as dynamical quantities such as the single-particle spectral function. At the static mean-field level local moments cannot be generated without breaking the SU(2) spin symmetry. The DMFT approximation accounts for temporal fluctuations, thus captures both the evolution of the double occupancy and the resulting local moment formation in the paramagnetic phase. As a consequence, the DMFT approximation is found to be very accurate in the Dirac semi-metallic phase where local moment formation is present and the spin correlation length small. However, in the vicinity of the fermion quantum critical point the spin correlation length diverges and the spontaneous SU(2) symmetry breaking leads to low-lying Goldstone modes in the magnetically ordered phase. The impact of these spin fluctuations on the single-particle spectral function -- \textit{waterfall} features and narrow spin-polaron bands -- is only visible in the lattice QMC approach., Comment: 10 pages + appendix on the structure of the self energy; 5 figures

The thermodynamic properties of the Shastry-Sutherland model have posed one of the longest-lasting conundrums in frustrated quantum magnetism. Over a wide range on both sides of the quantum phase transition (QPT) from the dimer-product to the plaquette-based ground state, neither analytical nor any available numerical methods have come close to reproducing the physics of the excited states and thermal response. We solve this problem in the dimer-product phase by introducing two qualitative advances in computational physics. One is the use of thermal pure quantum (TPQ) states to augment dramatically the size of clusters amenable to exact diagonalization. The second is the use of tensor-network methods, in the form of infinite projected entangled pair states (iPEPS), for the calculation of finite-temperature quantities. We demonstrate convergence as a function of system size in TPQ calculations and of bond dimension in our iPEPS results, with complete mutual agreement even extremely close to the QPT. Our methods reveal a remarkably sharp and low-lying feature in the magnetic specific heat around the QPT, whose origin appears to lie in a proliferation of excitations composed of two-triplon bound states. The surprisingly low energy scale and apparently extended spatial nature of these states explain the failure of less refined numerical approaches to capture their physics. Both of our methods will have broad and immediate application in addressing the thermodynamic response of a wide range of highly frustrated magnetic models and materials., Comment: 21 pages, 19 figures

Magnetic excitations of the recently discovered frustrated spin-1/2 two-leg ladder system Li$_2$Cu$_2$O(SO$_4$)$_2$ are investigated using inelastic neutron scattering, magnetic susceptibility and infrared absorption measurements. Despite the presence of a magnetic dimerization concomitant with the tetragonal-to-triclinic structural distortion occurring below 125 K, neutron scattering experiments reveal the presence of dispersive triplet excitations above a spin gap of $\Delta = 10.6$ meV at 1.5 K, a value consistent with the estimates extracted from magnetic susceptibility. The likely detection of these spin excitations in infrared spectroscopy is explained by invoking a dynamic Dzyaloshinskii-Moriya mechanism in which light is coupled to the dimer singlet-to-triplet transition through an optical phonon. These results are qualitatively explained by exact diagonalization and higher-order perturbation calculations carried out on the basis of the dimerized spin Hamiltonian derived from first-principles., Comment: to appear in Phys. Rev. B, 10 pages including 7 figure (supplemental series provided as ancillary files)

We investigate the minus-sign problem that afflicts quantum Monte Carlo (QMC) simulations of frustrated quantum spin systems, focusing on spin S=1/2, two spatial dimensions, and the extended Shastry-Sutherland model. We show that formulating the Hamiltonian in the diagonal dimer basis leads to a sign problem that becomes negligible at low temperatures for small and intermediate values of the ratio of the inter- and intradimer couplings. This is a consequence of the fact that the product state of dimer singlets is the exact ground state both of the extended Shastry-Sutherland model and of a corresponding "sign-problem-free" model, obtained by changing the signs of all positive off-diagonal matrix elements in the dimer basis. By exploiting this insight, we map the sign problem throughout the extended parameter space from the Shastry-Sutherland to the fully frustrated bilayer model and compare it with the phase diagram computed by tensor-network methods. We use QMC to compute with high accuracy the temperature dependence of the magnetic specific heat and susceptibility of the Shastry-Sutherland model for large systems up to a coupling ratio of 0.526(1) and down to zero temperature. For larger coupling ratios, our QMC results assist us in benchmarking the evolution of the thermodynamic properties by systematic comparison with exact diagonalization calculations and interpolated high-temperature series expansions., Comment: 13 pages including 10 figures; published version with minor changes and corrections

We consider the finite-temperature phase diagram of the $S = 1/2$ frustrated Heisenberg bilayer. Although this two-dimensional system may show magnetic order only at zero temperature, we demonstrate the presence of a line of finite-temperature critical points related to the line of first-order transitions between the dimer-singlet and -triplet regimes. We show by high-precision quantum Monte Carlo simulations, which are sign-free in the fully frustrated limit, that this critical point is in the Ising universality class. At zero temperature, the continuous transition between the ordered bilayer and the dimer-singlet state terminates on the first-order line, giving a quantum critical end point, and we use tensor-network calculations to follow the first-order discontinuities in its vicinity., Comment: 6 pages, 4 figures; supplemental material: 3 pages, 3 figures; v2: as published

Quantum Monte Carlo simulations provide one of the more powerful and versatile numerical approaches to condensed matter systems. However, their application to frustrated quantum spin models, in all relevant temperature regimes, is hamstrung by the infamous "sign problem." Here we exploit the fact that the sign problem is basis-dependent. Recent studies have shown that passing to a dimer (two-site) basis eliminates the sign problem completely for a fully frustrated spin model on the two-leg ladder. We generalize this result to all partially frustrated two-leg spin-1/2 ladders, meaning those where the diagonal and leg couplings take any antiferromagnetic values. We find that, although the sign problem does reappear, it remains remarkably mild throughout the entire phase diagram. We explain this result and apply it to perform efficient quantum Monte Carlo simulations of frustrated ladders, obtaining accurate results for thermodynamic quantities such as the magnetic specific heat and susceptibility of ladders up to L=200 rungs (400 spins 1/2) and down to very low temperatures., Comment: 26 pages including 12 figures; this version: minor modifications in sections 3.3 and 4.5

The antiferromagnetic spin-one chain is considerably one of the most fundamental quantum many-body systems, with symmetry protected topological order in the ground state. Here, we present results for its dynamical spin structure factor at finite temperatures, based on a combination of exact numerical diagonalization, matrix-product-state calculations and quantum Monte Carlo simulations. Open finite chains exhibit a sub-gap band in the thermal spectral functions, indicative of localized edge-states. Moreover, we observe the thermal activation of a distinct low-energy continuum contribution to the spin spectral function with an enhanced spectral weight at low momenta and its upper threshold. This emerging thermal spectral feature of the Haldane spin-one chain is shown to result from intra-band magnon scattering due to the thermal population of the single-magnon branch, which features a large bandwidth-to-gap ratio. These findings are discussed with respect to possible future studies on spin-one chain compounds based on inelastic neutron scattering., Comment: 10 pages with 11 figures total (including Supplemental Material); changes in v2: new Figs. S1 and S5, Fig. S3 expanded + related discussion + many smaller modifications to match published version

The description of quantized collective excitations stands as a landmark in the quantum theory of condensed matter. A prominent example occurs in conventional magnets, which support bosonic magnons - quantized harmonic fluctuations of the ordered spins. In striking contrast is the recent discovery that strongly spin-orbital coupled magnets, such as $\alpha$-RuCl$_3$, may display a broad excitation continuum inconsistent with conventional magnons. Due to incomplete knowledge of the underlying interactions unraveling the nature of this continuum remains challenging. The most discussed explanation refers to a coherent continuum of fractional excitations analogous to the celebrated Kitaev spin liquid. Here we present a more general scenario. We propose that the observed continuum represents incoherent excitations originating from strong magnetic anharmoniticity that naturally occurs in such materials. This scenario fully explains the observed inelastic magnetic response of $\alpha$-RuCl$_3$ and reveals the presence of nontrivial excitations in such materials extending well beyond the Kitaev state., Comment: Final version; supplemental information included

Low-dimensional quantum magnets at finite temperatures present a complex interplay of quantum and thermal fluctuation effects in a restricted phase space. While some information about dynamical response functions is available from theoretical studies of the one-triplet dispersion in unfrustrated chains and ladders, little is known about the finite-temperature dynamics of frustrated systems. Experimentally, inelastic neutron scattering studies of the highly frustrated two-dimensional material SrCu$_2$(BO$_3$)$_2$ show an almost complete destruction of the one-triplet excitation band at a temperature only 1/3 of its gap energy, accompanied by strong scattering intensities for apparent multi-triplet excitations. We investigate these questions in the frustrated spin ladder and present numerical results from exact diagonalization for the dynamical structure factor as a function of temperature. We find anomalously rapid transfer of spectral weight out of the one-triplet band and into both broad and sharp spectral features at a wide range of energies, including below the zero-temperature gap of this excitation. These features are multi-triplet bound states, which develop particularly strongly near the quantum phase transition, fall to particularly low energies there, and persist to all the way to infinite temperature. Our results offer valuable insight into the physics of finite-temperature spectral functions in SrCu$_2$(BO$_3$)$_2$ and many other highly frustrated spin systems., Comment: 22 pages, 19 figures; published version: many small modifications

This article reviews some recent developments for new cooling technologies in the fields of condensed matter physics and cold gases, both from an experimental and theoretical point of view. The main idea is to make use of distinct many-body interactions of the system to be cooled which can be some cooling stage or the material of interest itself, as is the case in cold gases. For condensed matter systems, we discuss magnetic cooling schemes based on a large magnetocaloric effect as a result of a nearby quantum phase transition and consider effects of geometrical frustration. For ultracold gases, we review many-body cooling techniques, such as spin-gradient and Pomeranchuk cooling, which can be applied in the presence of an optical lattice. We compare the cooling performance of these new techniques with that of conventional approaches and discuss state-of-the-art applications., Comment: 36 pages including 15 figures

We consider the optical conductivity $\sigma_1(\omega)$ in the metallic phase of the one-dimensional Hubbard model. Our results focus on the vicinity of half filling and the frequency regime around the optical gap in the Mott insulating phase. By means of a density-matrix renormalization group implementation of the correction-vector approach, $\sigma_1(\omega)$ is computed for a range of interaction strengths and dopings. We identify an energy scale $E_{\rm opt}$ above which the optical conductivity shows a rapid increase. We then use a mobile impurity model in combination with exact results to determine the behavior of $\sigma_1(\omega)$ for frequencies just above $E_{\rm opt}$ which is in agreement with our numerical data. As a main result, we find that this onset behavior is not described by a power law., Comment: 6 pages, 5 figures; final version

The material copper pyrimidine dinitrate (Cu-PM) is a quasi-one-dimensional spin system described by the spin-1/2 XXZ Heisenberg antiferromagnet with Dzyaloshinskii-Moriya interactions. Based on numerical results obtained by the density-matrix renormalization group, exact diagonalization, and accompanying electron spin resonance (ESR) experiments we revisit the spin dynamics of this compound in an applied magnetic field. Our calculations for momentum and frequency-resolved dynamical quantities give direct access to the intensity of the elementary excitations at both zero and finite temperature. This allows us to study the system beyond the low-energy description by the quantum sine-Gordon model. We find a deviation from the Lorentz invariant dispersion for the single-soliton resonance. Furthermore, our calculations only confirm the presence of the strongest boundary bound state previously derived from a boundary sine-Gordon field theory, while composite boundary-bulk excitations have too low intensities to be observable. Upon increasing the temperature, we find a temperature-induced crossover of the soliton and the emergence of new features, such as interbreather transitions. The latter observation is confirmed by our ESR experiments on Cu-PM over a wide range of the applied field., Comment: 17 pages, 16 figures; published version (including final revisions)

We present a flexible density-matrix renormalization group approach to calculate finite-temperature spectral functions of one-dimensional strongly correlated quantum systems. The method combines the purification of the finite-temperature density operator with a moment expansion of the Green's function. Using this approach, we study finite-temperature properties of dynamical spectral functions of spin-1/2 XXZ chains with Dzyaloshinskii-Moriya interactions in magnetic fields and analyze the effect of these symmetry breaking interactions on the nature of the finite-temperature dynamic spin structure factor., Comment: 5 pages (3 figures) + 2 pages supplemental material; v3: final version

We clarify the existence of several magnetization plateaux for the kagome $S=1/2$ antiferromagnetic Heisenberg model in a magnetic field. Using approximate or exact localized magnon eigenstates, we are able to describe in a similar manner the plateau states that occur for magnetization per site $m=1/3$, $5/9$, and $7/9$ of the saturation value. These results are confirmed using large-scale Exact Diagonalization on lattices up to 63 sites., Comment: 8 pages; minor changes; published version

We study a spin-1/2 model with triangular XXZ-clusters on the orthogonal-dimer chain in the presence of an external magnetic field. First, we discuss the case where the triangular clusters are coupled via intermediate "classical" Ising spins. Diagonalization of the triangular XXZ-clusters yields the exact ground states; finite-temperature properties are computed exactly by an additional transfer-matrix step. A detailed analysis reveals a large variety of ground states at magnetization M equal to fractions 0, 1/4, and 1/2 of the saturation magnetization M=1. Some of these ground states break translational symmetry spontaneously and give rise to doubling of the unit cell. In a second part we present complementary numerical data for the spin-1/2 Heisenberg model on the orthogonal-dimer chain. We analyze several examples of T=0 magnetization curves, entropy as a function of temperature T and magnetic field, and the associated magnetic cooling rate. Comparison of the two models shows that in certain situations the simplified exactly solvable model yields a qualitatively or sometimes even quantitatively accurate description of the more challenging quantum model, including a case which may be relevant to experimental observations of an enhanced magnetocaloric effect in the two-dimensional compound SrCu2(BO3)2., Comment: 18 pages, 13 figures

We study the real-time evolution of solitary excitations in 1-d quantum spin chains using exact diagonalization (ED) and the density-matrix renormalization group (DMRG). The underlying question of this work is the correspondence between classical solitons and solitons in quantum mechanics. While classical solitons as eigensolutions of non-linear wave equations are localized and have a sharp momentum, this is not possible in the corresponding quantum case due to the linearity of the Schr\"odinger equation or seen in a more pictorial way, because of the uncertainty relation. For the case of the XXZ model it is shown that the real-time evolution of quantum wave packets accompanied by spreading is in qualitative accordance with the one predicted by classical solitons., Comment: 6 pages including 5 figures and 2 tables

The natural mineral azurite Cu3(CO3)2(OH)2 is an interesting spin-1/2 quantum antiferromagnet. Recently, a generalised diamond chain model has been established as a good description of the magnetic properties of azurite with parameters placing it in a highly frustrated parameter regime. Here we explore further properties of this model for azurite. First, we determine the inelastic neutron scattering spectrum in the absence of a magnetic field and find good agreement with experiments, thus lending further support to the model. Furthermore, we present numerical data for the magnetocaloric effect and predict that strong cooling should be observed during adiabatic (de)magnetisation of azurite in magnetic fields slightly above 30T. Finally, the presence of a dominant dimer interaction in azurite suggests the use of effective Hamiltonians for an effective low-energy description and we propose that such an approach may be useful to fully account for the three-dimensional coupling geometry., Comment: 19 pages, 6 figures; to appear in: J. Phys.: Condens. Matter (special issue on geometrically frustrated magnetism)

We investigate the edge-state magnetism of graphene nanoribbons using projective quantum Monte Carlo simulations and a self-consistent mean-field approximation of the Hubbard model. The static magnetic correlations are found to be short ranged. Nevertheless, the correlation length increases with the width of the ribbon such that already for ribbons of moderate widths we observe a strong trend towards mean-field-type ferromagnetic correlations at a zigzag edge. These correlations are accompanied by a dominant low-energy peak in the local spectral function and we propose that this can be used to detect edge-state magnetism by scanning tunneling microscopy. The dynamic spin structure factor at the edge of a ribbon exhibits an approximately linearly dispersing collective magnonlike mode at low energies that decays into Stoner modes beyond the energy scale where it merges into the particle-hole continuum., Comment: 4+ pages including 4 figures

The natural mineral azurite Cu$_3$(CO$_3$)$_2$(OH)$_2$ is a frustrated magnet displaying unusual and controversially discussed magnetic behavior. Motivated by the lack of a unified description for this system, we perform a theoretical study based on density functional theory as well as state-of-the-art numerical many-body calculations. We propose an effective generalized spin-1/2 diamond chain model which provides a consistent description of experiments: low-temperature magnetization, inelastic neutron scattering, nuclear magnetic resonance measurements, magnetic susceptibility as well as new specific heat measurements. With this study we demonstrate that the balanced combination of first principles with powerful many-body methods successfully describes the behavior of this frustrated material., Comment: final version to appear in Phys. Rev. Lett.; 10 pages, 9 figures, 4 tables (including supplementary material)

We calculate the entropy and cooling rate of the antiferromagnetic spin-1/2 XXZ chain under an adiabatic demagnetization process using the quantum transfer-matrix technique and non-linear integral equations. The limiting case of the Ising chain (corresponding to infinitely large anisotropy) is presented for comparison. Our exact results for the Heisenberg chain are used as a crosscheck for the numerical exact diagonalization as well as Quantum Monte Carlo simulations and allow us to benchmark the numerical methods. Close to field-induced quantum phase transitions we observe a large magnetocaloric effect. Furthermore, we verify universal low-temperature power laws in the cooling rate and entropy, in particular linear scaling of entropy with temperature T in the gapless Luttinger-liquid state and scaling as \sqrt{T} at field-induced transitions to gapped phases., Comment: 11 pages REVTeX4 including 7 figures, to appear in Phys. Rev. B

The magnetic properties of graphene on finite geometries are studied using a self-consistent mean-field theory of the Hubbard model. This approach is known to predict ferromagnetic edge states close to the zig-zag edges in single-layer graphene quantum dots and nanoribbons. In order to assess the accuracy of this method, we perform complementary exact diagonalization and quantum Monte Carlo simulations. We observe good quantitative agreement for all quantities investigated provided that the Coulomb interaction is not too strong., Comment: 5 pages including 3 figures; v3: error concerning middle panel of Fig. 3 corrected

CaV$_2$O$_4$ is a spin-1 antiferromagnet, where the magnetic vanadium ions are arranged on quasi-one-dimensional (1D) zig-zag chains with potentially frustrated antiferromagnetic exchange interactions. High temperature susceptibility and single-crystal neutron diffraction measurements are used to deduce the non-collinear magnetic structure, dominant exchange interactions and orbital configurations. The results suggest that at high temperatures CaV$_2$O$_4$ behaves as a Haldane chain, but at low temperatures, orbital ordering lifts the frustration and it becomes a spin-1 ladder., Comment: 5 pages, 4 figures

We study the repulsive Hubbard model both analytically and numerically on a family of highly frustrated lattices which have one-electron states localized on isolated trapping cells. We construct and count exact many-electron ground states for a wide range of electron densities and obtain closed-form expressions for the low-temperature thermodynamic quantities. Furthermore, we find that saturated ferromagnetism is obtained only for sufficiently high electron densities and large Hubbard repulsion $U$ while there is no finite average moment in the ground states at lower densities., Comment: 8 pages, 7 figures, accepted for publication in Phys. Rev. B

The repulsive Hubbard model on a sawtooth chain exhibits a lowest single-electron band which is completely dispersionless (flat) for a specific choice of the hopping parameters. We construct exact many-electron ground states for electron fillings up to 1/4. We map the low-energy degrees of freedom of the electron model to a model of classical hard dimers on a chain and, as a result, obtain the ground-state degeneracy as well as closed-form expressions for the low-temperature thermodynamic quantities around a particular value of the chemical potential. We compare our analytical findings with complementary numerical data. Although we consider a specific model, we believe that some of our results like a low-temperature peak in the specific heat are generic for flat-band ferromagnets., Comment: 5 pages, 1 figure; accepted for publication as a Rapid Communication in Physical Review B

The purpose of the present paper is two-fold. On the one hand, we review some recent studies on the low-temperature strong-field thermodynamic properties of frustrated quantum spin antiferromagnets which admit the so-called localized-magnon eigenstates. One the other hand, we provide some complementary new results. We focus on the linear independence of the localized-magnon states, the estimation of their degeneracy with the help of auxiliary classical lattice-gas models and the analysis of the contribution of these states to thermodynamics., Comment: Paper based on the invited talk given by J. Richter at the International Conference "Statistical Physics 2006. Condensed Matter: Theory and Applications" dedicated to the 90th anniversary of Ilya Lifshitz (Kharkiv, 11-15 September, 2006)

The random-bond Ising model on the square lattice has several disordered critical points, depending on the probability distribution of the bonds. There are a finite-temperature multicritical point, called Nishimori point, and a zero-temperature fixed point, for both a binary distribution where the coupling constants take the values +/- J and a Gaussian disorder distribution. Inclusion of dilution in the +/- J distribution (J=0 for some bonds) gives rise to another zero-temperature fixed point which can be identified with percolation in the non-frustrated case (J >= 0). We study these fixed points using numerical (transfer matrix) methods. We determine the location, critical exponents, and central charge of the different fixed points and study the spin-spin correlation functions. Our main findings are the following: (1) We confirm that the Nishimori point is universal with respect to the type of disorder, i.e. we obtain the same central charge and critical exponents for the +/- J and Gaussian distributions of disorder. (2) The Nishimori point, the zero-temperature fixed point for the +/- J and Gaussian distributions of disorder, and the percolation point in the diluted case all belong to mutually distinct universality classes. (3) The paramagnetic phase is re-entrant below the Nishimori point, i.e. the zero-temperature fixed points are not located exactly below the Nishimori point, neither for the +/- J distribution, nor for the Gaussian distribution., Comment: final version to appear in JSTAT; minor changes

The phase diagram of a frustrated S=1/2 antiferromagnetic spin ladder with additional next-nearest neighbor exchanges, both diagonal and inchain, is studied by a weak-coupling effective field theory approach combined with exact diagonalization for finite systems. In addition to two known phases with rung-singlet and Haldane-type ground states, we observe two new phases with dimerization along the chains. Furthermore, the transitions between the different phases are studied and shown to be either first order or to belong to the universality class of the two-dimensional Ising model. The nature of elementary excitations is discussed briefly., Comment: 10 pages RevTex4, 7 figures; final version with some small extensions; to appear in Phys. Rev. B

Using a combination of high-temperature series expansion, exact diagonalization and quantum Monte Carlo, we perform a complementary analysis of the thermodynamic properties of quasi-one-dimensional mixed-spin systems with alternating magnetic moments. In addition to explicit series expansions for small spin quantum numbers, we present an expansion that allows a direct evaluation of the series coefficients as a function of spin quantum numbers. Due to the presence of excitations of both acoustic and optical nature, the specific heat of a mixed-spin chain displays a double-peak-like structure, which is more pronounced for ferromagnetic than for antiferromagnetic intra-chain exchange. We link these results to an analytically solvable half-classical limit. Finally, we extend our series expansion to incorporate the single-ion anisotropies relevant for the molecular mixed-spin ferromagnetic chain material MnNi(NO$_{2}$)$_{4}$(ethylenediamine)$_{2}$, with alternating spins of magnitude 5/2 and 1. Including a weak inter-chain coupling, we show that the observed susceptibility allows for an excellent fit, and the extraction of microscopic exchange parameters., Comment: 8 pages including 7 figures, submitted to Phys. Rev. B; series extended to 29th. QMC added

Recent investigations of the two-dimensional spin-1/2 checkerboard lattice favor a valence bond crystal with long range quadrumer order [J.-B. Fouet et al., preprint cond-mat/0108070]. Starting from the limit of isolated quadrumers, we perform a complementary analysis of the evolution of the spectrum as a function of the inter quadrumer coupling j using both, exact diagonalization (ED) and series expansion (SE) by continuous unitary transformation. We compute (i) the ground state energy, (ii) the elementary triplet excitations, (iii) singlet excitations on finite systems and find very good agreement between SE and ED. In the thermodynamic limit we find a ground state energy substantially lower than documented in the literature. The elementary triplet excitation is shown to be gapped and almost dispersionless, whereas the singlet sector contains strongly dispersive modes. Evidence is presented for the low energy singlet excitations in the spin gap in the vicinity of j=1 to result from a large downward renormalization of local high-energy states., Comment: 4 pages REVTeX4 including 3 figures: published version (minor changes)