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Efficiencies of organic solar cells have practically doubled since the development of non-fullerene acceptors (NFAs). However, generic chemical design rules for donor-NFA combinations are still needed. Such rules are proposed by analyzing inhomogeneous electrostatic fields at the donor-acceptor interface. It is shown that an acceptor-donor-acceptor molecular architecture, and molecular alignment parallel to the interface, results in energy level bending that destabilizes the charge transfer state, thus promoting its dissociation into free charges. By analyzing a series of PCE10:NFA solar cells, with NFAs including Y6, IEICO, and ITIC, as well as their halogenated derivatives, it is suggested that the molecular quadrupole moment of ca 75 Debye A balances the losses in the open circuit voltage and gains in charge generation efficiency.

Shock waves are examples of the far-from-equilibrium behaviour of matter; they are ubiquitous in nature, yet the underlying microscopic mechanisms behind their formation are not well understood. Here, we study the dynamics of dispersive quantum shock waves in a one-dimensional Bose gas, and show that the oscillatory train forming from a local density bump expanding into a uniform background is a result of quantum mechanical self-interference. The amplitude of oscillations, i.e., the interference contrast, decreases with the increase of both the temperature of the gas and the interaction strength due to the reduced phase coherence length. Furthermore, we show that vacuum and thermal fluctuations can significantly wash out the interference contrast, seen in the mean-field approaches, due to shot-to-shot fluctuations in the position of interference fringes around the mean., Comment: Final published version, 6 pages, 3 figures, plus Supplementary Material

We develop variational matrix product state (MPS) methods with symmetries to determine dispersion relations of one dimensional quantum lattices as a function of momentum and preset quantum number. We test our methods on the XXZ spin chain, the Hubbard model and a non-integrable extended Hubbard model, and determine the excitation spectra with a precision similar to the one of the ground state. The formulation in terms of quantum numbers makes the topological nature of spinons and holons very explicit. In addition, the method also enables an easy and efficient direct calculation of the necessary magnetic field or chemical potential required for a certain ground state magnetization or particle density., Comment: 13 pages, 4 pages appendix, 8 figures

Obtaining quantitative ground-state behavior for geometrically-frustrated quantum magnets with long-range interactions is challenging for numerical methods. Here, we demonstrate that the ground states of these systems on two-dimensional lattices can be efficiently obtained using state-of-the-art translation-invariant variants of matrix product states and density-matrix renormalization-group algorithms. We use these methods to calculate the fully-quantitative ground-state phase diagram of the long-range interacting triangular Ising model with a transverse field on 6-leg infinite-length cylinders, and scrutinize the properties of the detected phases. We compare these results with those of the corresponding nearest neighbor model. Our results suggest that, for such long-range Hamiltonians, the long-range quantum fluctuations always lead to long-range correlations, where correlators exhibit power-law decays instead of the conventional exponential drops observed for short-range correlated gapped phases. Our results are relevant for comparisons with recent ion-trap quantum simulator experiments that demonstrate highly-controllable long-range spin couplings for several hundred ions., Comment: 16 pages, 12 figures, and no supplemental materials. v4: equivalent to the published version, except a few minor typographical and notation corrections

We present new numerical tools to analyze symmetry-broken phases in the context of $SU(2)$-symmetric translation-invariant matrix product states (MPS) and density-matrix renormalization-group (DMRG) methods for infinite cylinders, and determine the phase diagram of the geometrically-frustrated triangular Heisenberg model with nearest and next-nearest neighbor (NN and NNN) interactions. The appearance of Nambu-Goldstone modes in the excitation spectrum is characterized by "tower of states" levels in the momentum-resolved entanglement spectrum. Symmetry-breaking phase transitions are detected by a combination of the correlation lengths and second and fourth cumulants of the magnetic order parameters (which we call the Binder ratio), even though symmetry implies that the order parameter itself is strictly zero. Using this approach, we have identified $120^{\circ}$ order, a columnar order, and an algebraic spin liquid (specific to width-6 systems), alongside the previously studied topological spin liquid phase. For the latter, we also demonstrate robustness against chiral perturbations., Comment: 25 pages, 19 figures, and no supplemental materials. v5: equivalent to the published version, except added a note that $J_2=0.125$ in Fig 19

We study hard core bosons on a two leg ladder lattice under the orbital effect of a uniform magnetic field. At densities which are incommensurate with flux, the ground state is a Meissner state, or a vortex state, depending on the strength of the flux. When the density is commensurate with the flux, analytical arguments predict the existence of a ground state of central charge $c = 1$, which displays signatures compatible with the expected Laughlin state at $\nu=1/2$. This differs from the coupled wire construction of the Laughlin state in that there exists a nonzero backscattering term in the edge Hamiltonian. We construct a phase diagram versus density and flux in order to delimit the region where this precursor to the Laughlin state is the ground state, by using a combination of bosonization and numerics based on the density matrix renormalization group (DMRG) and exact diagonalization. We obtain the phase diagram from local observables and central charge. We use bipartite charge fluctuations to deduce the Luttinger parameter for the edge Luttinger liquid corresponding to the Laughlin state. The properties studied with local observables are confirmed by the long distance behavior of correlation functions. Our findings are consistent with a calculation of the many body ground state transverse conductivity in a thin torus geometry for parameters corresponding to the Laughlin state. The model considered is simple enough such that the precursor to the Laughlin state could be realized in current ultracold atom, Josephson junction array, and quantum circuit experiments., Comment: 22 pages, 11 figures; version submitted to Phys. Rev. B

Matrix Product Operators (MPOs) are at the heart of the second-generation Density Matrix Renormalisation Group (DMRG) algorithm formulated in Matrix Product State language. We first summarise the widely known facts on MPO arithmetic and representations of single-site operators. Second, we introduce three compression methods (Rescaled SVD, Deparallelisation and Delinearisation) for MPOs and show that it is possible to construct efficient representations of arbitrary operators using MPO arithmetic and compression. As examples, we construct powers of a short-ranged spin-chain Hamiltonian, a complicated Hamiltonian of a two-dimensional system and, as proof of principle, the long-range four-body Hamiltonian from quantum chemistry., Comment: 13 pages, 10 figures

We study the quantum phases of bosons with repulsive contact interactions on a two-leg ladder in the presence of a uniform Abelian gauge field. The model realizes many interesting states, including Meissner phases, vortex-fluids, vortex-lattices, charge-density-waves and the biased-ladder phase. Our work focuses on the subset of these states that break a discrete symmetry. We use density matrix renormalization group simulations to demonstrate the existence of three vortex-lattice states at different vortex densities and we characterize the phase transitions from these phases into neighboring states. Furthermore, we provide an intuitive explanation of the chiral-current reversal effect that is tied to some of these vortex lattices. We also study a charge-density-wave state that exists at 1/4 particle filling at large interaction strengths and flux values close to half a flux quantum. By changing the system parameters, this state can transition into a completely gapped vortex-lattice Mott-insulating state. We elucidate the stability of these phases against nearest-neighbor interactions on the rungs of the ladder relevant for experimental realizations with a synthetic lattice dimension. A charge-density-wave state at 1/3 particle filling can be stabilized for flux values close to half a flux-quantum and for very strong on-site interactions in the presence of strong repulsion on the rungs. Finally, we analytically describe the emergence of these phases in the low-density regime, and, in particular, we obtain the boundaries of the biased-ladder phase, i.e., the phase that features a density imbalance between the legs. We make contact to recent quantum-gas experiments that realized related models and discuss signatures of these quantum states in experimentally accessible observables., Comment: 25 pages, 26 figures

We demonstrate the existence of an insulating phase in the three-legged Hubbard ladder at two-thirds filling. In this phase chargons are bound because the physics within a unit cell favors the formation of triplets. The resultant moments lead to a ground state in the Haldane phase, a symmetry protected topological state of matter. In this purely fermionic model, reflection is protecting but time reversal and dihedral symmetries are not, in contrast to spin models., Comment: 6 pages, 6 figures

Using density-matrix renormalization-group calculations for infinite cylinders, we elucidate the properties of the spin-liquid phase of the spin-$\frac{1}{2}$ $J_1$-$J_2$ Heisenberg model on the triangular lattice. We find four distinct ground-states characteristic of a non-chiral, $Z_2$ topologically ordered state with vison and spinon excitations. We shed light on the interplay of topological ordering and global symmetries in the model by detecting fractionalization of time-reversal and space-group dihedral symmetries in the anyonic sectors, which leads to coexistence of symmetry protected and intrinsic topological order. The anyonic sectors, and information on the particle statistics, can be characterized by degeneracy patterns and symmetries of the entanglement spectrum. We demonstrate the ground-states on finite-width cylinders are short-range correlated and gapped; however some features in the entanglement spectrum suggest that the system develops gapless spinon-like edge excitations in the large-width limit., Comment: 6 pages, 4 figures, 1 table, and 10 pages of supplemental materials. v3: equivalent to the published version

We perform a density-matrix renormalization-group study of strongly interacting bosons on a three-leg ladder in the presence of a homogeneous flux. Focusing on one-third filling, we explore the phase diagram in dependence of the magnetic flux and the inter-leg tunneling strength. We find several phases including a Meissner phase, vortex liquids, a vortex lattice, as well as a staggered-current phase. Moreover, there are regions where the chiral current reverses its direction, both in the Meissner and in the staggered-current phase. While the reversal in the latter case can be ascribed to spontaneous breaking of translational invariance, in the first it stems from an effective flux increase in the rung direction. Interactions are a necessary ingredient to realize either type of chiral-current reversal.

The interplay between spontaneous symmetry breaking in many-body systems, the wavelike nature of quantum particles and lattice effects produces an extraordinary behavior of the chiral current of bosonic particles in the presence of a uniform magnetic flux defined on a two-leg ladder. While non-interacting as well as strongly interacting particles, stirred by the magnetic field, circulate along the system's boundary in the counterclockwise direction in the ground state, interactions stabilize vortex lattices. These states break translational symmetry, which can lead to a reversal of the circulation direction. Our predictions could readily be accessed in quantum gas experiments with existing setups or in arrays of Josephson junctions., Comment: 5 pages + 5 pages of supplementary material

We study the phase diagram of the frustrated Heisenberg model on the triangular lattice with nearest and next-nearest neighbor spin exchange coupling, on 3-leg ladders. Using the density-matrix renormalization-group method, we obtain the complete phase diagram of the model, which includes quasi-long-range $120^\circ$ and columnar order, and a Majumdar-Ghosh phase with short-ranged correlations. All these phases are non-chiral and planar. We also identify the nature of phase transitions., Comment: 12 pages, 15 figures, 1 table, and no supplemental materials. v3: equivalent to the published version

We establish the phase diagram of the strongly-interacting Bose-Hubbard model defined on a two-leg ladder geometry in the presence of a homogeneous flux. Our work is motivated by a recent experiment [Atala et al., Nature Phys. 10, 588 (2014)], which studied the same system, in the complementary regime of weak interactions. Based on extensive density matrix renormalization group simulations and a bosonization analysis, we fully explore the parameter space spanned by filling, inter-leg tunneling, and flux. As a main result, we demonstrate the existence of gapless and gapped Meissner and vortex phases, with the gapped states emerging in Mott-insulating regimes. We calculate experimentally accessible observables such as chiral currents and vortex patterns., Comment: 4 pages + Supplementary Material

Motivated by Mo$_3$S$_7$(dmit)$_3$, we investigate the Hubbard model on the triangular necklace lattice at two-thirds filling. We show, using second order perturbation theory, that in the molecular limit, the ground state and the low energy excitations of this model are identical to those of the spin-one Heisenberg chain. The latter model is known to be in the symmetry protected topological Haldane phase. Away from this limit we show, on the basis of symmetry arguments and density matrix renormalization group (DMRG) calculations, that the low-energy physics of the Hubbard model on the triangular necklace lattice at two-thirds filling is captured by the ferromagnetic Hubbard-Kondo lattice chain at half filling. This is consistent with and strengthens previous claims that both the half-filled ferromagnetic Kondo lattice model and the two-thirds filled Hubbard model on the triangular necklace lattice are also in the Haldane phase. A connection between Hund's rules and Nagaoka's theorem is also discussed., Comment: 11 pages and 10 figures; typos corrected in Eqs. 8 (including parameters below this equation), 9, 10c, 14, and 31d - numerics and conclusions unaffected

We study the quantum critical phase of a SU(2) symmetric spin-2 chain obtained from spin-2 bosons in a one-dimensional lattice. We obtain the scaling of the entanglement entropy and finite-size energies by exact diagonalization and density-matrix renormalization group methods. From the numerical results of the energy spectrum, central charge, and scaling dimension we identify the conformal field theory describing the whole critical phase to be the SU(3)$_1$ Wess-Zumino-Witten model. We find that while in the whole critical phase the Hamiltonian is only SU(2) invariant, there is an emergent SU(3) symmetry in the thermodynamic limit.

In this paper we apply the formalism of translation invariant (continuous) matrix product states in the thermodynamic limit to $(1+1)$ dimensional critical models. Finite bond dimension bounds the entanglement entropy and introduces an effective finite correlation length, so that the state is perturbed away from criticality. The assumption that the scaling hypothesis holds for this kind of perturbation is known in the literature as finite entanglement scaling. We provide further evidence for the validity of finite entanglement scaling and based on this formulate a scaling algorithm to estimate the central charge and critical exponents of the conformally invariant field theories describing the critical models under investigation. The algorithm is applied to three exemplary models; the cMPS version to the non-relativistic Lieb-Liniger model and the relativistic massless boson, and MPS version to the one-dimensional quantum Ising model at the critical point. Another new aspect to our approach is that we directly use the (c)MPS induced correlation length rather than the bond dimension as scaling parameter. This choice is motivated by several theoretical arguments as well as by the remarkable accuracy of our results., Comment: 16 pages, 7 figures, v2: minor corrections

We report the discovery of a correlated insulator with a bulk gap at two-thirds filling in a geometrically frustrated Hubbard model that describes the low-energy physics of Mo$_3$S$_7$(dmit)$_3$. This is very different from the Mott insulator expected at half-filling. We show that the insulating phase, which persists even for very weak electron-electron interactions ($U$), is adiabatically connected to the Haldane phase and is consistent with experiments on Mo$_3$S$_7$(dmit)$_3$, Comment: 4+epsilon pages; accepted by PRL

In magnetically ordered systems the breaking of SU(2) symmetry in the thermodynamic limit is associated with the appearance of a special type of low-lying excitations in finite size energy spectra, the so called tower of states (TOS). In the present work we numerically demonstrate that there is a correspondence between the SU(2) tower of states and the lower part of the ground state entanglement spectrum (ES). Using state-of-the-art DMRG calculations, we examine the ES of the 2D antiferromagnetic J1-J2 Heisenberg model on both the triangular and kagom\'e lattice. At large ferromagnetic J2 the model exhibits a magnetically ordered ground state. Correspondingly, its ES contains a family of low-lying levels that are reminiscent of the energy tower of states. Their behavior (level counting, finite size scaling in the thermodynamic limit) sharply reflects tower of states features, and is characterized in terms of an effective entanglement Hamiltonian that we provide. At large system sizes TOS levels are divided from the rest by an entanglement gap. Our analysis suggests that (TOS) entanglement spectroscopy provides an alternative tool for detecting and characterizing SU(2)-broken phases using DMRG., Comment: 9 page, 6 figures, as published

We study the entanglement entropy scaling of the XXZ chain. While in the critical XY phase of the XXZ chain the entanglement entropy scales logarithmically with a coefficient that is determined by the associated conformal field theory, at the ferromagnetic point, however, the system is not conformally invariant yet the entanglement entropy still scales logarithmically albeit with a different coefficient. We investigate how such an nontrivial scaling at the ferromagnetic point influences the estimation of the central charge $c$ in the critical XY phase. In particular we use the entanglement scaling of the finite or infinite system, as well as the finite-size scaling of the ground state energy to estimate the value of $c$. In addition, the spin-wave velocity and the scaling dimension are also estimated. We show that in all methods the evaluations are influenced by the nearby ferromagnetic point and result in crossover behavior. Finally we discuss how to determine whether the central charge estimation is strongly influenced by the crossover behavior and how to properly evaluate the central charge.

We investigate the expansion of bosons and fermions in a homogeneous lattice after a sudden removal of the trapping potential using exact numerical methods. As a main result, we show that in one dimension, both bosonic and fermionic Mott insulators expand with the same velocity, irrespective of the interaction strength, provided the expansion starts from the ground state of the trapped gas. Furthermore, their density profiles become identical during the expansion: The asymptotic density dynamics is identical to that of initially localized, non-interacting particles, and the asymptotic velocity distribution is flat. The expansion velocity for initial correlated Mott insulating states is therefore independent of the interaction strength and particle statistics. Interestingly, this non-equilibrium dynamics is sensitive to the interaction driven quantum phase transition in the Bose-Hubbard model: While being constant in the Mott phase, the expansion velocity decreases in the superfluid phase and vanishes for large systems in the non-interacting limit. These results are compared to the set-up of a recent experiment [PRL 110, 205301 (2013)], where the trap opening was combined with an interaction quench from infinitely strong interactions to finite values. We carry out an analogous analysis for a two-component Fermi gas, with similar observations. In addition, we study the effect of breaking the integrability of hard-core bosons in different ways: While the fast ballistic expansion from the ground state of Mott insulators in one dimension remains unchanged for finite interactions, we observe strong deviations from this behavior on a two-leg ladder even in the hard-core case. This change in dynamics bares similarities with the dynamics in the dimensional crossover from one to two dimensions observed in the aformentioned experimental study., Comment: 18 pages including 17 figures, similar to published version

Multipartite entanglement of large numbers of physically distinct linear resonators is of both fundamental and applied interest, but there have been no feasible proposals to date for achieving it. At the same time, the Bose-Hubbard model with attractive interactions (ABH) is theoretically known to have a phase transition from the superfluid phase to a highly entangled nonlocal superposition, but observation of this phase transition has remained out of experimental reach. In this theoretical work, we jointly address these two problems by (1) proposing an experimentally accessible quantum simulation of the ABH phase transition in an array of tunably coupled superconducting circuit microwave resonators and (2) incorporating the simulation into a highly scalable protocol that takes as input any microwave resonator state with negligible occupation of number states |0> and |1> and nonlocally superposes it across the whole array of resonators. The large-scale multipartite entanglement produced by the protocol is of the W-type, which is well-known for its robustness. The protocol utilizes the ABH phase transition to generate the multipartite entanglement of all of the resonators in parallel, and is therefore deterministic and permits an increase in resonator number without increase in protocol complexity; the number of resonators is limited instead by system characteristics such as resonator frequency disorder and inter-resonator coupling strength. Only one local and two global controls are required for the protocol. We numerically demonstrate the protocol with realistic system parameters, and estimate that current experimental capabilities can realize the protocol with high fidelity for greater than 40 resonators., Comment: 11 pages (2 columns), 8 figures. Reworking and improvement of the core idea in arXiv:1211:4302 (unpublished) toward a different emphasis. v2: new title and introduction. Revised abstract. More realistic analysis of experimental constraints. New simulations with damping. Revised text and figures. v3: expanded introduction, minor changes/corrections, new simulations with disorder. v4: as published

We study the ground state phase diagram of a frustrated spin tube in a strong external magnetic field. This model can be viewed as two coupled zigzag spin chains, or as a two-leg spin ladder with frustrating next-nearest-neighbor couplings along the legs, and its study is motivated by the physics of such materials as Sulfolane-Cu_{2}Cl_{4} and BiCu_{2}PO_{6}. In magnetic fields right below the saturation, the system can be effectively represented as a dilute gas of two species of bosonic quasiparticles that correspond to magnons with inequivalent incommensurate momenta at two degenerate minima of the magnon dispersion. Using the method previously proposed and tested for frustrated spin chains, we calculate effective interactions in this two-component Bose gas. On this basis, we establish the phase diagram of nearly-saturated frustrated spin tube, which is shown to include the two-component Luttinger liquid, two types of vector chiral phases, and phases whose physics is determined by the presence of bound magnons. We study the phase diagram of the model numerically by means of the density matrix renormalization group technique, and find a good agreement with our analytical predictions., Comment: 12 pages, 11 figures

Electromechanical systems currently offer a path to engineering quantum states of microwave and micromechanical modes that are of both fundamental and applied interest. Particularly desirable, but not yet observed, are mechanical states that exhibit entanglement, wherein non-classical correlations exist between distinct modes; squeezing, wherein the quantum uncertainty of an observable quantity is reduced below the standard quantum limit; and Schr\"odinger cats, wherein a single mode is cast in a quantum superposition of macroscopically distinct classical states. Also, while most investigations of electromechanical systems have focussed on single- or few-body scenarios, the many-body regime remains virtually unexplored. In such a regime quantum phase transitions naturally present themselves as a resource for quantum state generation, thereby providing a route toward entangling a large number of electromechanical systems in highly non-classical states. Here we show how to use existing superconducting circuit technology to implement a (quasi) quantum phase transition in an array of electromechanical systems such that entanglement, squeezing, and Schr\"odinger cats become simultaneously observable across multiple microwave and micromechanical oscillators., Comment: main: 19 pages, 6 figures. suppl. info.: 8 pages, 4 figures. v3: new and expanded numerical results with damping, slightly different system parameters, supplementary information added, changed title and abstract. Comments welcome. Note: some characters missing in figures due to arXiv latex compiler error

We study the sudden expansion of spin-imbalanced ultracold lattice fermions with attractive interactions in one dimension after turning off the longitudinal confining potential. We show that the momentum distribution functions of majority and minority fermions approach stationary values quickly due to a quantum distillation mechanism that results in a spatial separation of pairs and majority fermions. As a consequence, Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) correlations are lost during the expansion. Furthermore, we argue that the shape of the stationary momentum distribution functions can be understood by relating them to the integrals of motion in this integrable quantum system. We discuss our results in the context of proposals to observe FFLO correlations, related to recent experiments by Liao et al., Nature 467, 567 (2010)., Comment: 8 pages including supplementary material, 9 eps figures, revised version as published, some text moved to the supplemental material

The density-matrix renormalization group (DMRG) algorithm can be adapted to the calculation of dynamical correlation functions in various ways which all represent compromises between computational efficiency and physical accuracy. In this paper we reconsider the oldest approach based on a suitable Lanczos-generated approximate basis and implement it using matrix product states (MPS) for the representation of the basis states. The direct use of matrix product states combined with an ex-post reorthogonalization method allows to avoid several shortcomings of the original approach, namely the multi-targeting and the approximate representation of the Hamiltonian inherent in earlier Lanczos-method implementations in the DMRG framework, and to deal with the ghost problem of Lanczos methods, leading to a much better convergence of the spectral weights and poles. We present results for the dynamic spin structure factor of the spin-1/2 antiferromagnetic Heisenberg chain. A comparison to Bethe ansatz results in the thermodynamic limit reveals that the MPS-based Lanczos approach is much more accurate than earlier approaches at minor additional numerical cost., Comment: final version 11 pages, 11 figures

Using (infinite) density matrix renormalization group techniques, ground state properties of antiferromagnetic S=1 Heisenberg spin chains with exchange and single-site anisotropies in an external field are studied. The phase diagram is known to display a plenitude of interesting phases. We elucidate quantum phase transitions between the supersolid and spin-liquid as well as the spin-liquid and the ferromagnetic phases. Analyzing spin correlation functions in the spin-liquid phase, commensurate and (two distinct) incommensurate regions are identified.

We show that in the sudden expansion of a spin-balanced two-component Fermi gas into an empty optical lattice induced by releasing particles from a trap, over a wide parameter regime, the radius $R_n$ of the particle cloud grows linearly in time. This allow us to define the expansion velocity $V_{ex}$ from $R_n=V_{ex}t$. The goal of this work is to clarify the dependence of the expansion velocity on the initial conditions which we establish from time-dependent density matrix renormalization group simulations, both for a box trap and a harmonic trap. As a prominent result, the presence of a Mott-insulating region leaves clear fingerprints in the expansion velocity. Our predictions can be verified in experiments with ultra-cold atoms., Comment: 8 pages 10 figures, version as published with minor stylistic changes

We study the phase diagram for spin-2 bosons loaded in a one-dimensional optical lattice. By using non-Abelian density matrix renormalization group (DMRG) method we identify three possible phases: ferromagnetic, dimerized, and trimerized phases. We sketch the phase boundaries based on DMRG. We illustrate two methods for identifying the phases. The first method is based on the spin-spin correlation function while in the second method one observes the excitation gap as a dimerization or a trimerization superlattice is imposed. The advantage of the second method is that it can also be easily implemented in experiments. By using the scattering lengths in the literature we estimate that $^{83}$Rb, $^{23}$Na, and $^{87}$Rb be ferromagnetic, dimerized, and trimerized respectively., Comment: 4 pages, 3 figures. Add acknowledgement

The zero-temperature properties of the SO(5) bilinear-biquadratic Heisenberg spin chain are investigated by means of a low-energy approach and large scale numerical calculations. In sharp contrast to the spin-1 SO(3) Heisenberg chain, we show that the SO(5) Heisenberg spin chain is dimerized with a two-fold degenerate ground state. On top of this gapful phase, we find the emergence of a non-degenerate gapped phase with hidden (Z$_2$ $\times$ Z$_2$)$^2$ symmetry and spin-3/2 edge states that can be understood from a SO(5) AKLT wave function. We derive a low-energy theory describing the quantum critical point which separates these two gapped phases. It is shown and confirmed numerically that this quantum critical point belongs to the SO(5)$_1$ universality class., Comment: 4 pages, 4 figures

We address the coherence of the dynamics of spin-currents with components transverse to an external magnetic field for the spin-1/2 Heisenberg chain. We study current autocorrelations at finite temperatures and the real-time dynamics of currents at zero temperature. Besides a coherent Larmor oscillation, we find an additional collective oscillation at higher frequencies, emerging as a coherent many-magnon effect at low temperatures. Using numerical and analytical methods, we analyze the oscillation frequency and decay time of this coherent current-mode versus temperature and magnetic field., Comment: 4 pages, 5 figures (and supplemental material: 4 pages, 6 figures)

Matrix Product State (MPS) wavefunctions have many applications in quantum information and condensed matter physics. One application is to represent states in the thermodynamic limit directly, using a small set of position independent matrices. For this infinite MPS ansatz to be useful it is necessary to be able to calculate expectation values, and we show here that a large class of observables, including operators transforming under lattice translations as eigenstates of arbitrary momentum $k$, can be represented in the Schur form of a lower or upper triangular matrix and we present an algorithm for evaluating such expectation values in the asymptotic limit. The sum or the product of two such Schur operators is also a Schur operator, and is easily constructed to give a simple method of constructing arbitrary polynomial combinations of operators. Some simple examples are the variance $\langle (H-E)^2\rangle$ of an infinite MPS, which gives a simple method of evaluating the accuracy of a numerical approximation to a eigenstate, or a vertex operator $\langle c^\dagger_{k_1} c^\dagger_{k_2} c_{k_4} c_{k_3}\rangle$. This approach is a step towards improved algorithms for the calculation of dynamical properties and excited states.

We extend the formalism of entanglement renormalization to the study of boundary critical phenomena. The multi-scale entanglement renormalization ansatz (MERA), in its scale invariant version, offers a very compact approximation to quantum critical ground states. Here we show that, by adding a boundary to the scale invariant MERA, an accurate approximation to the critical ground state of an infinite chain with a boundary is obtained, from which one can extract boundary scaling operators and their scaling dimensions. Our construction, valid for arbitrary critical systems, produces an effective chain with explicit separation of energy scales that relates to Wilson's RG formulation of the Kondo problem. We test the approach by studying the quantum critical Ising model with free and fixed boundary conditions., Comment: 8 pages, 12 figures, for a related work see arXiv:0912.2893

We study the phase diagram of a frustrated spin-1/2 ferromagnetic chain with anisotropic exchange interactions in an external magnetic field, using the density matrix renormalization group method. We show that an easy-axis anisotropy enhances the tendency towards multimagnon bound states, while an easy-plane anisotropy favors chirally ordered phases. In particular, a moderate easy-plane anisotropy gives rise to a quantum phase transition at intermediate magnetization. We argue that this transition is related to the finite-field phase transition experimentally observed in the spin-1/2 compound LiCuVO_4., Comment: The final published version

We study classical and quantum Heisenberg antiferromagnets with exchange anisotropy of XXZ-type and crystal field single-ion terms of quadratic and cubic form in a field. The magnets display a variety of phases, including the spin-flop (or, in the quantum case, spin-liquid) and biconical (corresponding, in the quantum lattice gas description, to supersolid) phases. Applying ground-state considerations, Monte Carlo and density matrix renormalization group methods, the impact of quantum effects and lattice dimension is analysed. Interesting critical and multicritical behaviour may occur at quantum and thermal phase transitions., Comment: 13 pages, 14 figures, conference

We study states with spontaneous spin current, emerging in frustrated antiferromagnetic spin-$S$ chains subject to a strong external magnetic field. As a numerical tool, we use a non-Abelian symmetry realization of the density matrix renormalization group. The field dependence of the order parameter and the critical exponents are presented for zigzag chains with S=1/2, 1, 3/2, and 2., Comment: for a special issue of "Condensed matter physics" on spin systems

Using density matrix renormalization group calculations, ground state properties of the spin-1 Heisenberg chain with exchange and single-ion anisotropies in an external field are studied. Our findings confirm and refine recent results by Sengupta and Batista, Physical Review Letters 99, 217205 (2007) (2007), on the same model applying Monte Carlo techniques. In particular, we present evidence for two types of biconical (or supersolid) and for two types of spin-flop (or superfluid) structures. Basic features of the quantum phase diagram may be interpreted qualitatively in the framework of classical spin models., Comment: Ref. 1 corrected (also in the abstract)

Using the adaptive time-dependent density matrix renormalization group method, we numerically study the spin dynamics and transport in one-dimensional spin-1/2 systems at zero temperature. Instead of computing transport coefficients from linear response theory, we study the real-time evolution of the magnetization starting from spatially inhomogeneous initial states. In particular, we are able to analyze systems far away from equilibrium with this set-up. By computing the time-dependence of the variance of the magnetization, we can distinguish diffusive from ballistic regimes, depending on model parameters. For the example of the anisotropic spin-1/2 chain and at half filling, we find the expected ballistic behavior in the easy-plane phase, while in the massive regime the dynamics of the magnetization is diffusive. Our approach allows us to tune the deviation of the initial state from the ground state and the qualitative behavior of the dynamics turns out to be valid even for highly perturbed initial states in the case of easy-plane exchange anisotropies. We further cover two examples of nonintegrable models, the frustrated chain and the two-leg spin ladder, and we encounter diffusive transport in all massive phases. In the former system, our results indicate ballistic behavior in the critical phase. We discuss our findings in view of experiments on quasi-one dimensional quantum magnets and we propose that the study of the time-dependence of the spatial variance of particle densities could be instrumental in the characterization of the expansion of ultracold atoms in optical lattices as well., Comment: 12 pages Revtex4, 17 eps figures, version as published, minor revisions

We study the spectral properties of the one-dimensional Kondo lattice model as function of the exchange coupling, the band filling, and the quasimomentum in the ferromagnetic and paramagnetic phase. Using the density-matrix renormalization group method, we compute the dispersion relation of the quasiparticles, their lifetimes, and the Z-factor. As a main result, we provide evidence for the existence of the spinpolaron at partial band fillings. We find that the quasiparticle lifetime differs by orders of magnitude between the ferromagnetic and paramagnetic phase and depends strongly on the quasimomentum., Comment: 9 pages, 9 figures

In the study of relaxation processes in coherent non-equilibrium dynamics of quenched quantum systems, ultracold atoms in optical superlattices with periodicity two provide a very fruitful test ground. In this work, we consider the dynamics of a particular, experimentally accessible initial state prepared in a superlattice structure evolving under a Bose-Hubbard Hamiltonian in the entire range of interaction strengths, further investigating the issues raised in Ref. [Phys. Rev. Lett. 101, 063001 (2008)]. We investigate the relaxation dynamics analytically in the non interacting and hard core bosonic limits, deriving explicit expressions for the dynamics of certain correlation functions, and numerically for finite interaction strengths using the time-dependent density-matrix renormalization (t-DMRG) approach. We can identify signatures of local relaxation that can be accessed experimentally with present technology. While the global system preserves the information about the initial condition, locally the system relaxes to the state having maximum entropy respecting the constraints of the initial condition. For finite interaction strengths and finite times, the relaxation dynamics contains signatures of the relaxation dynamics of both the non-interacting and hard core bosonic limits., Comment: 18 pages RevTex, 20 figures, final version (problem with figures resolved)

We establish a setting - atoms in optical superlattices with period 2 - in which one can experimentally probe signatures of the process of local relaxation and apparent thermalization in non-equilibrium dynamics without the need of addressing single sites. This opens up a way to explore the convergence of subsystems to maximum entropy states in quenched quantum many-body systems with present technology. Remarkably, the emergence of thermal states does not follow from a coupling to an environment, but is a result of the complex non-equilibrium dynamics in closed systems. We explore ways of measuring the relevant signatures of thermalization in this analogue quantum simulation of a relaxation process, exploiting the possibilities offered by optical superlattices., Comment: 4 pages, 3 figures, version to published in Physical Review Letters

I revisit the infinite-size variant of the Density Matrix Renormalization Group (iDMRG) algorithm for obtaining a fixed-point translationally invariant matrix product wavefunction in the context of one-dimensional quantum systems. A crucial ingredient of this algorithm is an efficient transformation for obtaining the matrix elements of the wavefunction as the lattice size is increased, and I introduce here a versatile transformation that is demonstrated to be much more effective than previous versions. The resulting algorithm has a surprisingly close relationship to Vidal's Time Evolving Block Decimation for infinite systems, but allows much faster convergence. Access to a translationally invariant matrix product state allows the calculation of correlation functions based on the transfer matrix, which directly gives the spectrum of all correlation lengths. I also show some advantages of the Matrix Product Operator (MPO) technique for constructing expectation values of higher moments, such as the exact variance $<(H-E)^2>$., Comment: 12 pages, 3 figures

We compute the phase diagram of the one-dimensional Bose-Hubbard model with a quasi-periodic potential by means of the density-matrix renormalization group technique. This model describes the physics of cold atoms loaded in an optical lattice in the presence of a superlattice potential whose wave length is incommensurate with the main lattice wave length. After discussing the conditions under which the model can be realized experimentally, the study of the density vs. the chemical potential curves for a non-trapped system unveils the existence of gapped phases at incommensurate densities interpreted as incommensurate charge-density wave phases. Furthermore, a localization transition is known to occur above a critical value of the potential depth V_2 in the case of free and hard-core bosons. We extend these results to soft-core bosons for which the phase diagrams at fixed densities display new features compared with the phase diagrams known for random box distribution disorder. In particular, a direct transition from the superfluid phase to the Mott insulating phase is found at finite V_2. Evidence for reentrances of the superfluid phase upon increasing interactions is presented. We finally comment on different ways to probe the emergent quantum phases and most importantly, the existence of a critical value for the localization transition. The later feature can be investigated by looking at the expansion of the cloud after releasing the trap., Comment: 19 pages, 20 figures

We present release 1.3 of the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models such as quantum magnets, lattice bosons, and strongly correlated fermion systems. Development is centered on common XML and binary data formats, on libraries to simplify and speed up code development, and on full-featured simulation programs. The programs enable non-experts to start carrying out numerical simulations by providing basic implementations of the important algorithms for quantum lattice models: classical and quantum Monte Carlo (QMC) using non-local updates, extended ensemble simulations, exact and full diagonalization (ED), as well as the density matrix renormalization group (DMRG). Changes in the new release include a DMRG program for interacting models, support for translation symmetries in the diagonalization programs, the ability to define custom measurement operators, and support for inhomogeneous systems, such as lattice models with traps. The software is available from our web server at http://alps.comp-phys.org/ .

By means of a numerical analysis using a non-Abelian symmetry realization of the density matrix renormalization group, we study the behavior of vector chirality correlations in isotropic frustrated chains of spin S=1 and S=1/2, subject to a strong external magnetic field. It is shown that the field induces a phase with spontaneously broken chiral symmetry, in line with earlier theoretical predictions. We present results on the field dependence of the order parameter and the critical exponents., Comment: 8 pages, 9 figures

Gaussian Quantum Monte Carlo (GQMC) is a stochastic phase space method for fermions with positive weights. In the example of the Hubbard model close to half filling it fails to reproduce all the symmetries of the ground state leading to systematic errors at low temperatures. In a previous work [Phys. Rev. B {\bf 72}, 224518 (2005)] we proposed to restore the broken symmetries by projecting the density matrix obtained from the simulation onto the ground state symmetry sector. For ground state properties, the accuracy of this method depends on a {\it large overlap} between the GQMC and exact density matrices. Thus, the method is not rigorously exact. We present the limits of the approach by a systematic study of the method for 2 and 3 leg Hubbard ladders for different fillings and on-site repulsion strengths. We show several indications that the systematic errors stem from non-vanishing boundary terms in the partial integration step in the derivation of the Fokker-Planck equation. Checking for spiking trajectories and slow decaying probability distributions provides an important test of the reliability of the results. Possible solutions to avoid boundary terms are discussed. Furthermore we compare results obtained from two different sampling methods: Reconfiguration of walkers and the Metropolis algorithm., Comment: 11 pages, 14 figures, revised version, new title

We show that one of the key characteristics of interacting one-dimensional electronic quantum systems, the separation of spin and charge, can be observed in a two-component system of bosonic ultracold atoms even close to a competing phase separation regime. To this purpose we determine the real-time evolution of a single particle excitation and the single-particle spectral function using density-matrix renormalization group techniques. Due to efficient bosonic cooling and good tunability this setup exhibits very good conditions for observing this strong correlation effect. In anticipation of experimental realizations we calculate the velocities for spin and charge perturbations for a wide range of parameters.

We use the dynamical density matrix renormalization group technique to show that the high-energy part of the spectrum of a S=1 Haldane chain, placed in a strong external magnetic field $H$ exceeding the Haldane gap $\Delta$, contains edge singularities, similar to those known to exist in the low-energy spectral response. It is demonstrated that in the frequency range $\omega\gtrsim \Delta$ the longitudinal (with respect to the applied field) dynamical structure factor is dominated by the power-law singularity $S^{\parallel}(q=\pi,\omega)\propto(\omega-\omega_{0})^{-\alpha'}$. We study the behavior of the high-energy edge exponent $\alpha'$ and the edge $\omega_{0}$ as functions of the magnetic field. The existence of edge singularities at high energies is directly related to the Tomonaga-Luttinger liquid character of the ground state at $H>\Delta$ and is expected to be a general feature of one-dimensional gapped spin systems in high magnetic fields., Comment: (v2) error in Eq.(11) corrected

We propose an experimental setup of ultracold fermions in an optical lattice to determine the pairing gap in a superfluid state and the spin ordering in a Mott-insulating state. The idea is to apply a periodic modulation of the lattice potential and to use the thereby induced double occupancy to probe the system. We show by full time-dependent calculation using the adaptive time dependent density-matrix renormalization group method that the position of the peak in the spectrum of the induced double occupancy gives the pairing energy in a superfluid and the interaction energy in a Mott-insulator, respectively. In the Mott-insulator we relate the spectral weight of the peak to the spin ordering at finite temperature using perturbative calculations.

We present the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models such as quantum magnets, lattice bosons, and strongly correlated fermion systems. Development is centered on common XML and binary data formats, on libraries to simplify and speed up code development, and on full-featured simulation programs. The programs enable non-experts to start carrying out numerical simulations by providing basic implementations of the important algorithms for quantum lattice models: classical and quantum Monte Carlo (QMC) using non-local updates, extended ensemble simulations, exact and full diagonalization (ED), as well as the density matrix renormalization group (DMRG). The software is available from our web server at http://alps.comp-phys.org., Comment: For full software and introductory turorials see http://alps.comp-phys.org