Intertwined spin, charge, and pair correlations in the two-dimensional Hubbard model in the thermodynamic limit.

The high-temperature superconducting cuprates are governed by intertwined spin, charge, and superconducting orders. While various state-of-the-art numerical methods have demonstrated that these phases also manifest themselves in doped Hubbard models, they differ on which is the actual ground state. Finite-cluster methods typically indicate that stripe order dominates, while embedded quantum-cluster methods, which access the thermodynamic limit by treating long-range correlations with a dynamical mean field, conclude that superconductivity does. Here, we report the observation of fluctuating spin and charge stripes in the doped single-band Hubbard model using a quantum Monte Carlo dynamical cluster approximation (DCA) method. By resolving both the fluctuating spin and charge orders using DCA, we demonstrate that they survive in the doped Hubbard model in the thermodynamic limit. This discovery also provides an opportunity to study the influence of fluctuating stripe correlations on the model's pairing correlations within a unified numerical framework. Using this approach, we also find evidence for pair-density-wave correlations whose strength is correlated with that of the stripes.

Stripe order enhanced superconductivity in the Hubbard model.

Unidirectional ("stripe") charge density wave order has now been established as a ubiquitous feature in the phase diagram of the cuprate high-temperature superconductors, where it generally competes with superconductivity. Nonetheless, on theoretical grounds it has been conjectured that stripe order (or other forms of "optimal" inhomogeneity) may play an essential positive role in the mechanism of high-temperature superconductivity. Here, we report density matrix renormalization group studies of the Hubbard model on long four- and six-leg cylinders, where the hopping matrix elements transverse to the long direction are periodically modulated-mimicking the effect of putative period 2 stripe order. We find that even modest amplitude modulations can enhance the long-distance superconducting correlations by many orders of magnitude and drive the system into a phase with a substantial spin gap and superconducting quasi-long-range order with a Luttinger exponent, [Formula: see text].

Non-Fermi liquid phase and linear-in-temperature scattering rate in overdoped two-dimensional Hubbard model.

SignificanceMost metals display an electron-scattering rate [Formula: see text] that follows [Formula: see text] at low temperatures, as prescribed by Fermi liquid theory. But there are important exceptions. One of the most prominent examples is the "strange" metal regime in overdoped cuprate supercondcutors, which exhibits a linear T dependence of the scattering rate [Formula: see text] that reaches a putative Planckian limit. Here, using cutting-edge computational approaches, we show that T-linear scattering rate can emerge from the overdoped Hubbard model at low temperatures. Our results agree with cuprate experiments in various aspects but challenge the Planckian limit. Finally, by identifying antiferromagnetic fluctuations as the physical origin of the T-linear scattering rate, we discover the microscopic mechanism of strange metallicity in cuprates.

Beyond Spin Models in Orbitally Degenerate Open-Shell Nanographenes.

The study of open-shell nanographenes has relied on a paradigm where spins are the only low-energy degrees of freedom. Here we show that some nanographenes can host low-energy excitations that include strongly coupled spin and orbital degrees of freedom. The key ingredient is the existence of orbital degeneracy, as a consequence of leaving the benzenoid/half-filling scenario. We analyze the case of nitrogen-doped triangulenes, using both density-functional theory and Hubbard model multiconfigurational and random-phase approximation calculations. We find a rich interplay between orbital and spin degrees of freedom that confirms the need to go beyond the spin-only paradigm, opening a new avenue in this field of research.

Conformational Tuning of Magnetic Interactions in Coupled Nanographenes.

Phenalenyl (C13H9) is an open-shell spin-1/2 nanographene. Using scanning tunneling microscopy (STM) inelastic electron tunneling spectroscopy (IETS), covalently bonded phenalenyl dimers have been shown to feature conductance steps associated with singlet-triplet excitations of a spin-1/2 dimer with antiferromagnetic exchange. Here, we address the possibility of tuning the magnitude of the exchange interactions by varying the dihedral angle between the two molecules within a dimer. Theoretical methods ranging from density functional theory calculations to many-body model Hamiltonians solved within different levels of approximation are used to explain STM-IETS measurements of phenalenyl dimers on a hexagonal boron nitride (h-BN)/Rh(111) surface, which exhibit signatures of twisting. By means of first-principles calculations, we also propose strategies to induce sizable twist angles in surface-adsorbed phenalenyl dimers via functional groups, including a photoswitchable scheme. This work paves the way toward tuning magnetic couplings in carbon-based spin chains and two-dimensional lattices.

Exact results of the one-dimensional repulsive Hubbard model.

We present analytical results of the fundamental properties of the one-dimensional (1D) Hubbard model with a repulsive interaction. The new model results with arbitrary external fields include: (I) using the exact solutions of the Bethe ansatz equations of the Hubbard model, we first rigorously calculate the gapless spin and charge excitations, exhibiting exotic features of fractionalized spinons and holons. We then investigate the gapped excitations in terms of the spin string and thek-Λstring bound states at arbitrary driving fields, showing subtle differences in spin magnons and chargeη-pair excitations. (II) For a high-density and high spin magnetization region, i.e. near the quadruple critical point, we further analytically obtain the thermodynamic properties, dimensionless ratios and scaling functions near quantum phase transitions. (III) Importantly, we give the general scaling functions at quantum criticality for arbitrary filling and interaction strength. These can directly apply to other integrable models. (IV) Based on the fractional excitations and the scaling laws, the spin-incoherent Luttinger liquid (SILL) with only the charge propagation mode is elucidated by the asymptotic of the two-point correlation functions with the help of conformal field theory. We also, for the first time, obtain the analytical results of the thermodynamics for the SILL. (V) Finally, to capture deeper insights into the Mott insulator and interaction-driven criticality, we further study the double occupancy and propose its associated contact and contact susceptibilities, through which an adiabatic cooling scheme based upon quantum criticality is proposed. In this scenario, we build up general relations among arbitrary external- and internal-potential-driven quantum phase transitions, providing a comprehensive understanding of quantum criticality. Our methods offer rich perspectives of quantum integrability and offer promising guidance for future experiments with interacting electrons and ultracold atoms, both with and without a lattice.

Auxiliary field Quantum Monte Carlo for dilute neutrons on the lattice.

We employ constrained path Auxiliary Field Quantum Monte Carlo (AFQMC) in the pursuit of studying physical nuclear systems using a lattice formalism. Since AFQMC has been widely used in the study of condensed-matter systems such as the Hubbard model, we benchmark our method against published results for both one- and two-dimensional Hubbard model calculations. We then turn our attention to cold atomic and nuclear systems. We use an onsite contact interaction that can be tuned in order to reproduce the known scattering length and effective range of a given interaction. Developing this machinery allows us to extend our calculations to study nuclear systems within a lattice formalism. We perform initial calculations for a range of nuclear systems from two- to few-body neutron systems. This article is part of the theme issue 'The liminal position of Nuclear Physics: from hadrons to neutron stars'.

Doping evolution of the Mott-Hubbard landscape in infinite-layer nickelates.

The recent observation of superconductivity in [Formula: see text] has raised fundamental questions about the hierarchy of the underlying electronic structure. Calculations suggest that this system falls in the Mott-Hubbard regime, rather than the charge-transfer configuration of other nickel oxides and the superconducting cuprates. Here, we use state-of-the-art, locally resolved electron energy-loss spectroscopy to directly probe the Mott-Hubbard character of [Formula: see text] Upon doping, we observe emergent hybridization reminiscent of the Zhang-Rice singlet via the oxygen-projected states, modification of the Nd 5d states, and the systematic evolution of Ni 3d hybridization and filling. These experimental data provide direct evidence for the multiband electronic structure of the superconducting infinite-layer nickelates, particularly via the effects of hole doping on not only the oxygen but also nickel and rare-earth bands.

Oxygen hole content, charge-transfer gap, covalency, and cuprate superconductivity.

Experiments have shown that the families of cuprate superconductors that have the largest transition temperature at optimal doping also have the largest oxygen hole content at that doping [D. Rybicki et al., Nat. Commun. 7, 1-6 (2016)]. They have also shown that a large charge-transfer gap [W. Ruan et al., Sci. Bull. (Beijing) 61, 1826-1832 (2016)], a quantity accessible in the normal state, is detrimental to superconductivity. We solve the three-band Hubbard model with cellular dynamical mean-field theory and show that both of these observations follow from the model. Cuprates play a special role among doped charge-transfer insulators of transition metal oxides because copper has the largest covalent bonding with oxygen. Experiments [L. Wang et al., arXiv [Preprint] (2020). https://arxiv.org/abs/2011.05029 (Accessed 10 November 2020)] also suggest that superexchange is at the origin of superconductivity in cuprates. Our results reveal the consistency of these experiments with the above two experimental findings. Indeed, we show that covalency and a charge-transfer gap lead to an effective short-range superexchange interaction between copper spins that ultimately explains pairing and superconductivity in the three-band Hubbard model of cuprates.

Switching between Mott-Hubbard and Hund Physics in Moiré Quantum Simulators.

Mott-Hubbard and Hund electron correlations have been realized thus far in separate classes of materials. Here, we show that a single moiré homobilayer encompasses both kinds of physics in a controllable manner. We develop a microscopic multiband model that we solve by dynamical mean-field theory to nonperturbatively address the local many-body correlations. We demonstrate how tuning with twist angle, dielectric screening, and hole density allows us to switch between Mott-Hubbard and Hund correlated states in a twisted WSe2 bilayer. The underlying mechanism is based on controlling Coulomb-interaction-driven orbital polarization and the energetics of concomitant local singlet and triplet spin configurations. From a comparison to recent experimental transport data, we find signatures of a filling-controlled transition from a triplet charge-transfer insulator to a Hund-Mott metal. Our finding establishes twisted transition-metal dichalcogenides as a tunable platform for exotic phases of quantum matter emerging from large local spin moments.

Influence of the Hubbard U Correction on the Electronic Properties and Chemical Bands of the Cubic (Pm3¯m) Phase of SrTiO3 Using GGA/PBE and LDA/CA-PZ Approximations.

By using DFT simulations employing the GGA/PBE and LDA/CA-PZ approximations, the effects of the Hubbard U correction on the crystal structure, electronic properties, and chemical bands of the cubic phase (Pm3¯m) of STO were investigated. Our findings showed that the cubic phase (Pm3¯m) STO's band gaps and lattice parameters/volume are in reasonably good accordance with the experimental data, supporting the accuracy of our model. By applying the DFT + U method, we were able to obtain band gaps that were in reasonably good agreement with the most widely used experimental band gaps of the cubic (Pm3¯m) phase of STO, which are 3.20 eV, 3.24 eV, and 3.25 eV. This proves that the Hubbard U correction can overcome the underestimation of the band gaps induced by both GGA/PBE and LDA/CA-PZ approximations. On the other hand, the Sr-O and Ti-O bindings appear predominantly ionic and covalent, respectively, based on the effective valence charges, electron density distribution, and partial density of states analyses. In an attempt to enhance the performance of STO for new applications, these results might also be utilized as theoretical guidance, benefitting from our precise predicted values of the gap energies of the cubic phase (Pm3¯m).

Interference of Particles with Fermionic Internal Degrees of Freedom.

The interference of fermionic particles, specifically molecules comprising a small number of fermions, in a Mach-Zehnder interferometer is being investigated under the influence of both classical and non-classical external controls. The aim is to identify control strategies that can elucidate the relationship between the interference pattern and the characteristics of internal fermion-fermion interactions.

Unlocking Giant Third-Order Optical Nonlinearity in (MA)2CuX4 through Introducing Jahn-Teller Distortion.

Nonlinear absorption coefficient and modulation depth stand as pivotal properties of nonlinear optical (NLO) materials, while the existing NLO materials exhibit limitations such as low nonlinear absorption coefficients and/or small modulation depths, thereby severely impeding their practical application. Here we unveil that introducing Jahn-Teller distortion in a Mott-Hubbard system, (MA)2CuX4 (MA=methylammonium; X=Cl, Br) affords the simultaneous attainment of a giant nonlinear absorption coefficient and substantial modulation depth. The optimized compound, (MA)2CuCl4, demonstrates a nonlinear absorption coefficient of (1.5±0.08)×105 cm GW-1, a modulation depth of 60 %, and a relatively low optical limiting threshold of 1.22×10-5 J cm-2. These outstanding attributes surpass those of most reported NLO materials. Our investigation reveals that a more pronounced distortion of the [CuX6]4- octahedron emerges as a crucial factor in augmenting optical nonlinearity. Mechanism study involving structural and spectral characterization along with theoretical calculations indicates a correlation between the compelling performance and the Mott-Hubbard band structure of the materials, coupled with the Jahn-Teller distortion-induced d-d transition. This study not only introduces a promising category of high-performance NLO materials but also provides novel insights into enhancing the performance of such materials.

Early spring onset increases carbon uptake more than late fall senescence: modeling future phenological change in a US northern deciduous forest.

In deciduous forests, spring leaf development and fall leaf senescence regulate the timing and duration of photosynthesis and transpiration. Being able to model these dates is therefore critical to accurately representing ecosystem processes in biogeochemical models. Despite this, there has been relatively little effort to improve internal phenology predictions in widely used biogeochemical models. Here, we optimized the phenology algorithms in a regionally developed biogeochemical model (PnET-CN) using phenology data from eight mid-latitude PhenoCam sites in eastern North America. We then performed a sensitivity analysis to determine how the optimization affected future predictions of carbon, water, and nitrogen cycling at Bartlett Experimental Forest, New Hampshire. Compared to the original PnET-CN phenology models, our new spring and fall models resulted in shorter season lengths and more abrupt transitions that were more representative of observations. The new phenology models affected daily estimates and interannual variability of modeled carbon exchange, but they did not have a large influence on the magnitude or long-term trends of annual totals. Under future climate projections, our new phenology models predict larger shifts in season length in the fall (1.1-3.2 days decade-1) compared to the spring (0.9-1.5 days decade-1). However, for every day the season was longer, spring had twice the effect on annual carbon and water exchange totals compared to the fall. These findings highlight the importance of accurately modeling season length for future projections of carbon and water cycling.

Block-spiral magnetism: An exotic type of frustrated order.

Competing interactions in quantum materials induce exotic states of matter such as frustrated magnets, an extensive field of research from both the theoretical and experimental perspectives. Here, we show that competing energy scales present in the low-dimensional orbital-selective Mott phase (OSMP) induce an exotic magnetic order, never reported before. Earlier neutron-scattering experiments on iron-based 123 ladder materials, where OSMP is relevant, already confirmed our previous theoretical prediction of block magnetism (magnetic order of the form [Formula: see text]). Now we argue that another phase can be stabilized in multiorbital Hubbard models, the block-spiral state. In this state, the magnetic islands form a spiral propagating through the chain but with the blocks maintaining their identity, namely rigidly rotating. The block-spiral state is stabilized without any apparent frustration, the common avenue to generate spiral arrangements in multiferroics. By examining the behavior of the electronic degrees of freedom, parity-breaking quasiparticles are revealed. Finally, a simple phenomenological model that accurately captures the macroscopic spin spiral arrangement is also introduced, and fingerprints for the neutron-scattering experimental detection are provided.

Imaging the Holon string of the Hubbard model.

It has been a long-sought goal of quantum simulation to find answers to outstanding questions in condensed-matter physics. A famous example is finding the ground state and the excitations of the two-dimensional (2D) Hubbard model with strong repulsion below half-filling. This system is a doped antiferromagnet and is of great interest because of its possible relation to high-[Formula: see text] superconductors. Theoretically, the fermion excitations of this model are believed to split up into holons and spinons, and a moving holon is believed to leave behind it a string of "wrong" spins that mismatch with the antiferromagnetic background. Here, we show that the properties of the ground-state wavefunction and the holon excitation of the 2D Hubbard model can be revealed in unprecedented detail by using the imaging and the interference technique in atomic physics. They allow one to reveal the Marshall sign of the doped antiferromagnet. The region of wrong Marshall sign indicates the location of the holon string.

Performance traits and selected blood constituents of broiler chicks as influenced by early access to feed post-hatch.

The present study aimed to investigate the effect of early access to feed and water post-hatch on broiler chicks' performance. One hundred and twenty chicks were transferred from the hatchery to the rearing house and randomly divided into two groups. The first group: chicks were immediately access to feed and water (F-time 0). The second group: was held without feed and water for 24 h (F-time 24). Then, feed and water were provided ad-libitum, for both groups until 35 days of age. Results indicated that F-time 0 increased body weight and body weight gain throughout the experimental period. It increased feed intake during all experimental periods except from (22-28 days). Additionally, the F-time 0 enhanced the European production efficiency factor index. The F-time 24, increased red blood cells (RBCs) count, hemoglobin (HGB), and packed cell volume (PCV) percentage after 24 h. However, the F-time 0 had a higher RBCs count, HGB, and PCV at 35 days of age. F-time 24 increased total plasma protein, albumin, cholesterol, and triglycerides, after 24 h. In conclusion, early access to feed and water post-hatch enhances broiler chicks' performance and productivity and increases producers' revenue.

Magnetic Interactions Between Radical Pairs in Chiral Graphene Nanoribbons.

Open-shell graphene nanoribbons have become promising candidates for future applications, including quantum technologies. Here, we characterize magnetic states hosted by chiral graphene nanoribbons (chGNRs). The substitution of a hydrogen atom at the chGNR edge by a ketone effectively adds one pz electron to the π-electron network, producing an unpaired π-radical. A similar scenario occurs for regular ketone-functionalized chGNRs in which one ketone is missing. Two such radical states can interact via exchange coupling, and we study those interactions as a function of their relative position, which includes a remarkable dependence on the chirality, as well as on the nature of the surrounding ribbon, that is, with or without ketone functionalization. Besides, we determine the parameters whereby this type of system with oxygen heteroatoms can be adequately described within the widely used mean-field Hubbard model. Altogether, we provide insight to both theoretically model and devise GNR-based nanostructures with tunable magnetic properties.

Uncovering Clar's aromatic π -sextet rule in the Hubbard model using Maximum Probability Domain Partitions.

Clar's aromatic π -sextet rule is a widely used qualitative method for assessing the electronic structure of polycyclic benzenoid hydrocarbons. Unfortunately, many of the quantum chemical concordances for this rule have a limited range of applicability. Here, we show that the fundamental probabilities associated with a distribution of electrons over domain partitions support Clar's rule in both mean-field and static correlation regimes. In particular, domain partitions that maximize those probabilities reflect the dominance of Clar structures in the electronic structure of these molecules. These findings suggest that extending methods that aim to maximize probabilities by deforming domain partitions could lead to novel quantum chemical underpinnings for many chemical concepts.

Quantum simulation of quantum many-body systems with ultracold two-electron atoms in an optical lattice.

Ultracold atoms in an optical lattice provide a unique approach to study quantum many-body systems, previously only possible by using condensed-matter experimental systems. This new approach, often called quantum simulation, becomes possible because of the high controllability of the system parameters and the inherent cleanness without lattice defects and impurities. In this article, we review recent developments in this rapidly growing field of ultracold atoms in an optical lattice, with special focus on quantum simulations using our newly created quantum many-body system of two-electron atoms of ytterbium. In addition, we also mention other interesting possibilities offered by this novel experimental platform, such as applications to precision measurements for studying fundamental physics and a Rydberg atom quantum computation.