Strongly-correlated Systems Research Articles

Block-Correlated Coupled Cluster Theory Based on the Generalized Valence Bond Reference for Singlet-Triplet Energy Gaps of Strongly Correlated Systems.

A block-correlated coupled cluster (BCCC) method based on the triplet generalized valence bond (GVB) wave function (GVB-BCCC) has been implemented for the first time. By introducing several techniques, we have developed a practical and efficient GVB-BCCC code. The GVB-BCCC3 method (with up to three-pair correlation) can be used to deal with strongly correlated (SC) systems with triplet or singlet ground states, allowing singlet-triplet (S-T) energy gaps in the active space of SC systems computationally available. For selected SC systems, our calculations show that GVB-BCCC3 can always provide correct ground-state spin multiplicity as the complete active space configuration interaction (CASCI) or density matrix renormalization group (DMRG). Furthermore, we found that the S-T energy gaps from GVB-BCCC3 are quite consistent with CASCI or DMRG results. This work demonstrates that GVB-BCCC3 is a promising theoretical tool for describing S-T energy gaps within the active space of SC systems with large active spaces.

Individually tunable tunnelling coefficients in optical lattices using local periodic driving

Abstract Ultracold atoms in optical lattices have emerged as powerful quantum simulators of translationally invariant systems with many applications in e.g. strongly-correlated and topological systems. However, the ability to locally tune all Hamiltonian parameters remains an outstanding goal that would enable the simulation of a wider range of quantum phenomena. Motivated by recent advances in quantum gas microscopes and optical tweezers, we here show theoretically how local control over individual tunnelling links in an optical lattice can be achieved by incorporating local time-periodic potentials. We propose to periodically modulate the on-site energy of individual lattice sites and employ Floquet theory to demonstrate how this provides full individual control over the tunnelling amplitudes in one dimension. We provide various example configurations realising interesting topological models such as extended Su–Schrieffer–Heeger models that would be challenging to realise by other means. Extending to two dimensions, we demonstrate that local periodic driving in a Lieb lattice engineers a two-dimensional (2D) network with fully controllable tunnelling magnitudes. In a three-site plaquette, we show full simultaneous control over the relative tunnelling amplitudes and the gauge-invariant flux piercing the plaquette, providing a clear stepping stone to building a fully programmable 2D tight-binding model. We also explicitly demonstrate how utilise our technique to generate a magnetic field gradient in 2D. This local modulation scheme is applicable to many different lattice geometries.

TNSP: A framework supporting symmetry and fermion tensors for tensor network state methods

Recent advancements have established tensor network states (TNS) as formidable tools for exploring the complex realm of strongly-correlated many-particle systems in both one and two dimensions. To tackle the challenges presented by strongly-correlated fermion systems, various fermion tensor network states (f-TNS) methodologies have been developed. However, implementing f-TNS methods poses substantial challenges due to their particularly complex nature, making development efforts significantly difficult. This complexity is further exacerbated by the lack of underlying software packages that facilitate the development of f-TNS. Previously, we developed TNSPackage, a software package designed for TNS methods [1]. Initially, this package was only capable of handling spin and boson models. To confront the challenges presented by f-TNS, TNSPackage has undergone significant enhancements in its latest version, incorporating support for both symmetry and fermion tensors. This updated version provides a uniform interface for the consistent management of tensors across boson, fermion, and various symmetry types, maintaining its user-friendly and versatile nature. This greatly facilitates the development of programs based on f-TNS. The new TNSP framework consists of two principal components: a low-level tensor package named TAT, which supports sophisticated tensor operations, and a high-level interface package called tetragono that is built upon TAT. The tetragono package is designed to significantly simplify the development of complex physical models on square lattices. The TNSPackage framework enables users to implement a wide range of physical models with greater ease, without the need to pay close attention to the underlying implementation details.NEW VERSION PROGRAM SUMMARYProgram Title:TNSPCPC Library link to program files:https://doi.org/10.17632/xvzvg6ktpc.1Developer's repository link:https://github.com/USTC-TNS/TNSPLicensing provisions: GPLv3Programming language: C++, PythonJournal reference of previous version: Comput. Phys. Commun. 228 (2018) 163–177Does the new version supersede the previous version?: YesReasons for the new version: The new version significantly enhances the functionality compared to the old version. It has expanded the capability to support fermion tensors and tensors with various symmetries. Furthermore, an advanced interface has been developed to facilitate the development of f-PEPS methods for complex physical models on square lattices.Summary of revisions: The package has been reconstructed by C++ from Fortran2003. A Python wrapper is constructed on top of the C++ code for the tensor package. It has expanded the capability to support fermion tensors and tensors with various symmetries. An advanced interface has been developed to facilitate the development of f-PEPS methods for complex physical models on square lattices.Nature of problem: The development of f-TNS methods is highly challenging, due to the anti-commutation properties of fermion operators.Solution method: We utilize the algorithms developed in Ref. [2] to treat fermion tensors.Additional comments including restrictions and unusual features: A C++17 compatible compiler like GCC 7+ or Clang 6+ is needed for building the C++ code of the tensor package. For the Python interface, it is recommended to use Python 3.8+. Python 3.8+ is required for the tensor network state interface as well.

π-Phase shift in a two-dimensional hardcore Bose-Hubbard model with imposed stripes

π-phase shift is crucial in strongly-correlated systems and plays a significant role in understanding the Hubbard model, which provides insights into the electronic structures and superconducting properties of the cuprate materials. In this paper, we present a comprehensive study to investigate the intriguing π-phase shift in the striped Bose-Hubbard model in a two-dimensional square lattice, as an extension of phenomena observed in the Hubbard model. The stochastic Green's function method is employed to investigate the model. By introducing stripes with higher potential energy, measurements of the density-density correlations reveal a distinct π-phase, where sublattices with higher and lower densities are reversed across the imposed stripes.

New pairing mechanism via chiral electron–hole condensation for non-BCS superconductivity

A novel chiral electron–hole (CEH) pairing mechanism is proposed to account for non-BCS superconductivity. In contrast to BCS Cooper pairs, CEH pairs exhibit a pronounced affinity to antiferromagnetism for superconductivity. The gap equations derived from this new microscopic mechanism are analyzed for both s- and d-wave superconductivity, revealing marked departures from the BCS theory. Unsurprisingly, CEH naturally describes superconductivity in strongly-correlated systems, necessitating an exceedingly large coupling parameter (λ>1 for s-wave and λ>π/2 for d-wave) to be efficacious. The new mechanism provides a better understanding of various non-BCS features, especially in cuprate and iron-based superconductors. In particular, CEH, through quantitative comparison with experimental data, shows promise in solving long-standing puzzles such as the unexpectedly large gap-to-critical-temperature ratio Δ0/Tc, the lack of gap closure at Tc, superconducting phase diagrams, and a non-zero heat-capacity-to-temperature ratio C/T at T=0 (i.e., the “anomalous linear term”), along with its quadratic behavior near T=0 for d-wave cuprates.

Boundary-induced singularity in strongly-correlated quantum systems at finite temperature

Exploring the bulk-boundary correspondences and the boundary-induced phenomena in the strongly-correlated quantum systems belongs to the most fundamental topics of condensed matter physics. In this work, we study the bulk-boundary competition in a simulative Hamiltonian, with which the thermodynamic properties of the infinite-size translationally-invariant system can be optimally mimicked. The simulative Hamiltonian is constructed by introducing local interactions on the boundaries, coined as the entanglement-bath Hamiltonian (EBH) that is analogous to the heat bath. The terms within the EBH are variationally determined by a thermal tensor network method, with coefficients varying with the temperature of the infinite-size system. By treating the temperature as an adjustable hyper-parameter of the EBH, we identify a discontinuity point of the coefficients, dubbed as the ‘boundary quench point’ (BQP), whose physical implication is to distinguish the point, below which the thermal fluctuations from the boundaries to the bulk become insignificant. Fruitful phenomena are revealed when considering the simulative Hamiltonian, with the EBH featuring its own hyper-parameter, under the canonical ensembles at different temperatures. Specifically, a discontinuity in bulk entropy at the BQP is observed. The exotic entropic distribution, the relations between the symmetries of Hamiltonian and BQP, and the impacts from the entanglement-bath dimension are also explored. Our results show that such a singularity differs from those in the conventional thermodynamic phase transition points that normally fall into the Landau–Ginzburg paradigm. Our work provides the opportunities on exploring the exotic phenomena induced by the competition between the bulk and boundaries.

Quantum entanglement patterns in the structure of atomic nuclei within the nuclear shell model

Quantum entanglement offers a unique perspective into the underlying structure of strongly-correlated systems such as atomic nuclei. In this paper, we use quantum information tools to analyze the structure of light and medium-mass berillyum, oxygen, neon and calcium isotopes within the nuclear shell model. We use different entanglement metrics, including single-orbital entanglement, mutual information, and von Neumann entropies for different equipartitions of the shell-model valence space and identify mode-entanglement patterns related to the energy, angular momentum and isospin of the nuclear single-particle orbitals. We observe that the single-orbital entanglement is directly related to the number of valence nucleons and the energy structure of the shell, while the mutual information highlights signatures of proton–proton and neutron–neutron pairing, as well as nuclear deformation. Proton and neutron orbitals are weakly entangled by all measures, and in fact have the lowest von Neumann entropies among all possible equipartitions of the valence space. In contrast, orbitals with opposite angular momentum projection have relatively large entropies, especially in spherical nuclei. This analysis provides a guide for designing more efficient quantum algorithms for the noisy intermediate-scale quantum era.

Orbital-selective altermagnetism and correlation-enhanced spin-splitting in strongly-correlated transition metal oxides

We investigate the altermagnetic properties of strongly-correlated transition metal oxides considering the family of the quasi two-dimensional A2BO4 and three-dimensional ABO3. As a test study, we analyze the Mott insulators Ca2RuO4 and YVO3. In both cases, the orbital physics is extremely relevant in the t2g subsector with the presence of an orbital-selective Mott physics in the first case and of a robust orbital-order in the second case. Using first-principles calculations, we show the presence of an orbital-selective altermagnetism in the case of Ca2RuO4. In the case of YVO3, we study the altermagnetism as a function of the magnetic ordering and of the Coulomb repulsion U. We find that the altermagnetism is present in all magnetic orders with the symmetries of the Brillouin zone depending on the magnetic order. Finally, the Coulomb repulsion enhances the non-relativistic spin-splitting making the strongly-correlated systems an exciting playground for the study of the altermagnetism.

Static embedding with pair coupled cluster doubles based methods.

Quantum embedding methods have recently been significantly developed to model large molecular structures. This work proposes a novel wave function theory in a density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster doubles (pCCD)-type methods. While pCCD can reliably describe strongly-correlated systems with mean-field-like computational cost, the large extent of the dynamic correlation can be accounted for by (linearized) coupled-cluster corrections on top of the pCCD wave function. Here we focus on the linearized coupled-cluster singles and doubles (LCCSD) ansatz for electronic ground states and its extension to excited states within the equation of motion (EOM) formalism. We test our EOM-pCCD-LCCSD-in-DFT approach for the vertical excitation energies of the hydrogen-bonded water-ammonia complex, micro-solvated thymine, and uranyl tetrahalides (UO2X42-, X = F, Cl, Br). Furthermore, we assess the quality of the embedding potential using an orbital entanglement and correlation analysis. The approximate embedding models successfully capture changes in the excitation energies going from bare fragments to supramolecular structures and represent a promising computational method for excited states in large molecular systems.

Many-Body Quantum Teleportation via Operator Spreading in the Traversable Wormhole Protocol

By leveraging shared entanglement between a pair of qubits, one can teleport a quantum state from one particle to another. Recent advances have uncovered an intrinsically many-body generalization of quantum teleportation, with an elegant and surprising connection to gravity. In particular, the teleportation of quantum information relies on many-body dynamics, which originate from strongly-interacting systems that are holographically dual to gravity; from the gravitational perspective, such quantum teleportation can be understood as the transmission of information through a traversable wormhole. Here, we propose and analyze a new mechanism for many-body quantum teleportation -- dubbed peaked-size teleportation. Intriguingly, peaked-size teleportation utilizes precisely the same type of quantum circuit as traversable wormhole teleportation, yet has a completely distinct microscopic origin: it relies upon the spreading of local operators under generic thermalizing dynamics and not gravitational physics. We demonstrate the ubiquity of peaked-size teleportation, both analytically and numerically, across a diverse landscape of physical systems, including random unitary circuits, the Sachdev-Ye-Kitaev model (at high temperatures), one-dimensional spin chains and a bulk theory of gravity with stringy corrections. Our results pave the way towards using many-body quantum teleportation as a powerful experimental tool for: (i) characterizing the size distributions of operators in strongly-correlated systems and (ii) distinguishing between generic and intrinsically gravitational scrambling dynamics. To this end, we provide a detailed experimental blueprint for realizing many-body quantum teleportation in both trapped ions and Rydberg atom arrays; effects of decoherence and experimental imperfections are analyzed.

Nuclear two point correlation functions on a quantum computer

The calculation of dynamic response functions is expected to be an early application benefiting from rapidly developing quantum hardware resources. The ability to calculate real-time quantities of strongly-correlated quantum systems is one of the most exciting applications that can easily reach beyond the capabilities of traditional classical hardware. Response functions of fermionic systems at moderate momenta and energies corresponding roughly to the Fermi energy of the system are a potential early application because the relevant operators are nearly local and the energies can be resolved in moderately short real time, reducing the spatial resolution and gate depth required. This is particularly the case in quasielastic electron and neutrino scattering from nuclei, a topic of great interest in the nuclear and particle physics communities and directly related to experiments designed to probe neutrino properties. In this work we use current quantum hardware and error mitigation protocols to calculate response functions for a highly simplified nuclear model through calculations of a 2-point real time correlation function for a modified Fermi-Hubbard model in two dimensions with three distinguishable nucleons on four lattice sites.

Cavity magnon-polaritons in cuprate parent compounds

Cavity control of quantum matter may offer new ways to study and manipulate many-body systems. A particularly appealing idea is to use cavities to enhance superconductivity, especially in unconventional or high-$T_c$ systems. Motivated by this, we propose a scheme for coupling Terahertz resonators to the antiferromagnetic fluctuations in a cuprate parent compound, which are believed to provide the glue for Cooper pairs in the superconducting phase. First, we derive the interaction between magnon excitations of the Ne\'el-order and polar phonons associated with the planar oxygens. This mode also couples to the cavity electric field, and in the presence of spin-orbit interactions mediates a linear coupling between the cavity and magnons, forming hybridized magnon-polaritons. This hybridization vanishes linearly with photon momentum, implying the need for near-field optical methods, which we analyze within a simple model. We then derive a higher-order coupling between the cavity and magnons which is only present in bilayer systems, but does not rely on spin-orbit coupling. This interaction is found to be large, but only couples to the bimagnon operator. As a result we find a strong, but heavily damped, bimagnon-cavity interaction which produces highly asymmetric cavity line-shapes in the strong-coupling regime. To conclude, we outline several interesting extensions of our theory, including applications to carrier-doped cuprates and other strongly-correlated systems with Terahertz-scale magnetic excitations.

Spin versus bond correlations along dangling edges of quantum critical magnets

Dangling edge spins of two-dimensional quantum critical antiferromagnets display strongly enhanced spin correlations with scaling dimensions that fall outside of the classical theory of surface critical phenomena. We provide large-scale quantum Monte Carlo results for both spin and bond correlation functions for the case of the columnar dimer model in particular. Unlike the spin correlations, we find the bond correlations to differ starkly between the spin-1/2 and spin-1 case. Furthermore, we compare the corresponding scaling dimensions to recent theoretical predictions. These predictions are, in part, supported by our numerical data, but cannot explain our findings completely. Our results thus put further constraints on completing the understanding of dangling edge correlations, as well as surface phenomena in strongly-correlated quantum systems in general.

Zn solitons in intertwined topological phases

Topological phases of matter can support fractionalized quasi-particles localized at topological defects. The current understanding of these exotic excitations, based on the celebrated bulk-defect correspondence, typically relies on crude approximations where such defects are replaced by a static classical background coupled to the matter sector. In this work, we explore the strongly-correlated nature of symmetry-protected topological defects by focusing on situations where such defects arise spontaneously as dynamical solitons in intertwined topological phases, where symmetry breaking coexists with topological symmetry protection. In particular, we focus on the $\mathbb{Z}_2$ Bose-Hubbard model, a one-dimensional chain of interacting bosons coupled to $\mathbb{Z}_2$ fields, and show how solitons with $\mathbb{Z}_n$ topological charges appear for particle/hole dopings about certain commensurate fillings, extending the results of [1] beyond half filling. We show that these defects host fractionalized bosonic quasi-particles, forming bound states that travel through the system unless externally pinned, and repel each other giving rise to a fractional soliton lattice for sufficiently high densities. Moreover, we uncover the topological origin of these fractional bound excitations through a pumping mechanism, where the quantization of the inter-soliton transport allows us to establish a generalized bulk-defect correspondence. This in-depth analysis of dynamical topological defects bound to fractionalized quasi-particles, together with the possibility of implementing our model in cold-atomic experiments, paves the way for further exploration of exotic topological phenomena in strongly-correlated systems.

Nanoscale-femtosecond dielectric response of Mott insulators captured by two-color near-field ultrafast electron microscopy

Characterizing and controlling the out-of-equilibrium state of nanostructured Mott insulators hold great promises for emerging quantum technologies while providing an exciting playground for investigating fundamental physics of strongly-correlated systems. Here, we use two-color near-field ultrafast electron microscopy to photo-induce the insulator-to-metal transition in a single VO2 nanowire and probe the ensuing electronic dynamics with combined nanometer-femtosecond resolution (10−21 m ∙ s). We take advantage of a femtosecond temporal gating of the electron pulse mediated by an infrared laser pulse, and exploit the sensitivity of inelastic electron-light scattering to changes in the material dielectric function. By spatially mapping the near-field dynamics of an individual nanowire of VO2, we observe that ultrafast photo-doping drives the system into a metallic state on a timescale of ~150 fs without yet perturbing the crystalline lattice. Due to the high versatility and sensitivity of the electron probe, our method would allow capturing the electronic dynamics of a wide range of nanoscale materials with ultimate spatiotemporal resolution.

Renormalized Lindblad driving: A numerically exact nonequilibrium quantum impurity solver

The accurate characterization of nonequilibrium strongly-correlated quantum systems has been a longstanding challenge in many-body physics. Notable among them are quantum impurity models, which appear in various nanoelectronic and quantum computing applications. Despite their seeming simplicity, they feature correlated phenomena, including emergent energy scales and non-Fermi-liquid physics, requiring renormalization group treatment. This has typically been at odds with the description of their nonequilibrium steady-state under finite bias, which exposes their nature as open quantum systems. We present a novel numerically-exact method for obtaining the nonequilibrium state of a general quantum impurity coupled to metallic leads at arbitrary voltage or temperature bias, which we call "RL-NESS" (Renormalized Lindblad-driven NonEquilibrium Steady-State). It is based on coherently coupling the impurity to discretized leads which are treated exactly. These leads are furthermore weakly coupled to reservoirs described by Lindblad dynamics which impose voltage or temperature bias. Going beyond previous attempts, we exploit a hybrid discretization scheme for the leads together with Wilson's numerical renormalization group, in order to probe exponentially small energy scales. The steady-state is then found by evolving a matrix-product density operator via real-time Lindblad dynamics, employing a dissipative generalization of the time-dependent density matrix renormalization group. In the long-time limit, this procedure converges to the steady-state at finite bond dimension due to the introduced dissipation, which bounds the growth of entanglement. We test the method against the exact solution of the noninteracting resonant level model. We demonstrate its power using an interacting two-level model, for which it correctly reproduces the known limits, and gives the full $I$-$V$ curve between them.

Ab initio solution of the many-electron Schrödinger equation with deep neural networks

Given access to accurate solutions of the many-electron Schr\"odinger equation, nearly all chemistry could be derived from first principles. Exact wavefunctions of interesting chemical systems are out of reach because they are NP-hard to compute in general, but approximations can be found using polynomially-scaling algorithms. The key challenge for many of these algorithms is the choice of wavefunction approximation, or Ansatz, which must trade off between efficiency and accuracy. Neural networks have shown impressive power as accurate practical function approximators and promise as a compact wavefunction Ansatz for spin systems, but problems in electronic structure require wavefunctions that obey Fermi-Dirac statistics. Here we introduce a novel deep learning architecture, the Fermionic Neural Network, as a powerful wavefunction Ansatz for many-electron systems. The Fermionic Neural Network is able to achieve accuracy beyond other variational quantum Monte Carlo Ans\"atze on a variety of atoms and small molecules. Using no data other than atomic positions and charges, we predict the dissociation curves of the nitrogen molecule and hydrogen chain, two challenging strongly-correlated systems, to significantly higher accuracy than the coupled cluster method, widely considered the most accurate scalable method for quantum chemistry at equilibrium geometry. This demonstrates that deep neural networks can improve the accuracy of variational quantum Monte Carlo to the point where it outperforms other ab-initio quantum chemistry methods, opening the possibility of accurate direct optimization of wavefunctions for previously intractable many-electron systems.

Calculation of the Green's function on near-term quantum computers

The Green's function plays a crucial role when studying the nature of quantum many-body systems, especially strongly-correlated systems. Although the development of quantum computers in the near future may enable us to compute energy spectra of classically-intractable systems, methods to simulate the Green's function with near-term quantum algorithms have not been proposed yet. Here, we propose two methods to calculate the Green's function of a given Hamiltonian on near-term quantum computers. The first one makes use of a variational dynamics simulation of quantum systems and computes the dynamics of the Green's function in real time directly. The second one utilizes the Lehmann representation of the Green's function and a method which calculates excited states of the Hamiltonian. Both methods require shallow quantum circuits and are compatible with near-term quantum computers. We numerically simulated the Green's function of the Fermi-Hubbard model and demonstrated the validity of our proposals.

Anyons and fractional quantum Hall effect in fractal dimensions

The fractional quantum Hall effect is a paradigm of topological order and has been studied thoroughly in two dimensions. Here, we construct a new type of fractional quantum Hall system, which has the special property that it lives in fractal dimensions. We provide analytical wave functions and exact few-body parent Hamiltonians, and we show numerically for several different Hausdorff dimensions between 1 and 2 that the systems host anyons. We also find examples of fractional quantum Hall physics in fractals with Hausdorff dimension 1 and ln(4)/ln(5). Our results suggest that the local structure of the investigated fractals is more important than the Hausdorff dimension to determine whether the systems are in the desired topological phase. The study paves the way for further investigations of strongly-correlated topological systems in fractal dimensions.

Controlling magnetic correlations in a driven Hubbard system far from half-filling

We propose using ultracold fermionic atoms trapped in a periodically shaken optical lattice as a quantum simulator of the t-J Hamiltonian, which describes the dynamics in doped antiferromagnets and is thought to be relevant to the problem of high-temperature superconductivity in the cuprates. We show analytically that the effective Hamiltonian describing this system for off-resonant driving is the t-J model with additional pair hopping terms, whose parameters can all be controlled by the drive. We then demonstrate numerically using tensor network methods for a 1D lattice that a slow modification of the driving strength allows near-adiabatic transfer of the system from the ground state of the underlying Hubbard model to the ground state of the effective t-J Hamiltonian. Finally, we report exact diagonalization calculations illustrating the control achievable on the dynamics of spin-singlet pairs in 2D lattices utilising this technique with current cold-atom quantum-simulation technology. These results open new routes to explore the interplay between density and spin in strongly-correlated fermionic systems through their out-of-equilibrium dynamics.