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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Engineering infinite-range SU($\textit{n}$) interactions with spin-orbit-coupled fermions in an optical lattice

Here, we study multilevel fermions in an optical lattice described by the Hubbard model with on-site SU($\textit{n}$) -symmetric interactions. We show that in an appropriate parameter regime this system can be mapped onto a spin model with all-to-all SU($\textit{n}$)-symmetric couplings. Raman pulses that address internal spin states modify the atomic dispersion relation and induce spin-orbit coupling, which can act as a synthetic inhomogeneous magnetic field that competes with the SU($\textit{n}$) exchange interactions. We investigate the mean-field dynamical phase diagram of the resulting model as a function of $\textit{n}$ and different initial configurations that are accessible with Raman pulses. Consistent with previous studies for $\textit{n}$ = 2 , we find that for some initial states the spin model exhibits two distinct dynamical phases that obey simple scaling relations with $\textit{n}$. Moreover, for $\textit{n}$ > 2 we find that dynamical behavior can be highly sensitive to initial intraspin coherences. Our predictions are readily testable in current experiments with ultracold alkaline-earth-metal(-like) atoms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Screening two-dimensional materials with topological flat bands

The topological flat band (TFB) has been proposed theoretically in various lattice models, to exhibit a rich spectrum of intriguing physical behaviors. However, the experimental demonstration of flat band (FB) properties has been severely hindered by the lack of materials realization. In this study, by screening materials from a first-principles materials database, we identify a group of two-dimensional materials with TFBs near the Fermi level, covering some simple line-graph and generalized line-graph FB lattice models. These include the kagome sublattice of O in Ti O 2 yielding a spin-unpolarized TFB, and that of V in ferromagnetic V 3 F 8 yielding a spin-polarized TFB. The monolayer Nb 3 Te Cl 7 and its counterparts from element substitution are found to be breathing-kagome-lattice crystals. The family of monolayer II I 2 V I 3 compounds exhibit a TFB representing the coloring-triangle lattice model. Re F 3 , Mn F 3 , and Mn Br 3 are all predicted to be diatomic-kagome-lattice crystals, with TFB transitions induced by atomic substitution. Finally, Hg F 2 , Cd F 2 , and Zn F 2 are discovered to host dual TFBs in the diamond-octagon lattice. Our findings pave the way to further experimental exploration of eluding FB materials and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Simulations of frustrated Ising Hamiltonians using quantum approximate optimization

Novel magnetic materials are important for future technological advances. Theoretical and numerical calculations of ground-state properties are essential in understanding these materials, however, computational complexity limits conventional methods for studying these states. Here we investigate an alternative approach to preparing materials ground states using the quantum approximate optimization algorithm (QAOA) on near-term quantum computers. We study classical Ising spin models on unit cells of square, Shastry-Sutherland and triangular lattices, with varying field amplitudes and couplings in the material Hamiltonian. We find relationships between the theoretical QAOA success probability and the structure of the ground state, indicating that only a modest number of measurements (≲100) are needed to find the ground state of our nine-spin Hamiltonians, even for parameters leading to frustrated magnetism. We further demonstrate the approach in calculations on a trapped-ion quantum computer and succeed in recovering each ground state of the Shastry-Sutherland unit cell with probabilities close to ideal theoretical values. The results demonstrate the viability of QAOA for materials ground state preparation in the frustrated Ising limit, giving important first steps towards larger sizes and more complex Hamiltonians where quantum computational advantage may prove essential in developing a systematic understanding of novel materials.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Symmetry-projected spin-AGP methods applied to spin systems

Symmetry-projected wave function methods capture static correlation by breaking and restoring the symmetries of a system. In this article, we present the symmetry-projected spin antisymmetrized geminal power (spin-AGP) state projected onto space group symmetry as well as complex conjugation, spin-flip, and time-reversal symmetries. The method is benchmarked on the 1D XXZ model and the 2D J 1 − J 2 model with square and triangular lattices. Our results indicate that symmetry projection methods provide a powerful tool for frustrated spin systems.

Antisymmetrized geminal power↗
DOE OSTI2022

Resolution of zigzag magnetic correlations in Na-deficient Na x IrO 3 without long-range ordering

The materials search for Kitaev quantum spin liquids led to the discovery of many honeycomb lattice materials. Much attention has been paid to materials without magnetic order down to the lowest temperatures. The newly synthesized Na-deficient Na x IrO 3 has been found to bear no sign of long-range magnetic order above 1 K from physical property measurements. In this paper, we report momentum-and energy-resolved excitation spectra in Na-deficient Na x IrO 3 measured using a resonant inelastic x-ray scattering spectrometer. Orbital excitation spectra show that the octahedral and trigonal crystal field splittings are larger in Na x IrO 3 than in Na 2 IrO 3 . On the other hand, the low-energy spectrum at low temperature shows a wave-vector dispersion and a spectral weight distribution that are similar to those of Na 2 IrO 3 , revealing that the two-dimensional zigzag magnetic correlations in Na x IrO 3 are similar to those in Na 2 IrO 3 in terms of the ordered magnetic moment direction and three dynamically fluctuating zigzag orders. The azimuth angle dependence of the low-energy spectrum corroborates these results. The two-dimensional zigzag magnetic correlations rapidly weaken until 50 K. At high temperatures, the spectral weight distribution of the low-energy excitation resembles that of the pure Kitaev model, indicating that the Kitaev interaction dominates the dynamic magnetic response at high temperature. Here we suggest that the larger crystal field and distortion and the weakened longer-range Heisenberg exchange interactions due to the Na deficiency in Na x IrO 3 contribute to bring Na x IrO 3 away from the zigzag long-range magnetic order phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Machine-learning modeling of magnetization dynamics in quasi-equilibrium and driven metallic spin systems

Here, we present a perspective on recent progress in machine-learning (ML) force-field approaches for large-scale Landau–Lifshitz–Gilbert (LLG) simulations of metallic spin systems. Building on a generalization of the Behler–Parrinello (BP) architecture originally developed for quantum molecular dynamics, we develop scalable and transferable ML models that faithfully capture the complex, environment-dependent electron-mediated exchange fields characteristic of itinerant magnets. A central ingredient of this framework is the implementation of symmetry-aware magnetic descriptors based on group-theoretical bispectrum formalisms. Leveraging these ML force fields, LLG simulations faithfully reproduce hallmark non-collinear magnetic orders—such as the 120° and tetrahedral states—on the triangular lattice, and successfully capture the complex spin textures emerging in the mixed-phase states of a square-lattice double-exchange model under thermal quench. We further discuss a generalized potential theory that extends the BP formalism to incorporate both conservative and nonconservative electronic torques, thereby enabling ML models to learn nonequilibrium exchange fields from computationally demanding microscopic approaches such as nonequilibrium Green’s-function techniques. This extension yields quantitatively accurate predictions of voltage-driven domain-wall motion and establishes a foundation for quantum-accurate, multiscale modeling of nonequilibrium spin dynamics and spintronic functionalities.

Descriptors↗
DOE OSTI2023

GPU-acceleration of tensor renormalization with PyTorch using CUDA

We show that numerical computations based on tensor renormalization group (TRG) methods can be significantly accelerated with PyTorch on graphics processing units (GPUs) by leveraging NVIDIA's Compute Unified Device Architecture (CUDA). Here we find improvement in the runtime and its scaling with bond dimension for two-dimensional systems. Our results establish that the utilization of GPU resources is essential for future precision computations with TRG.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Hamiltonian engineering of spin-orbit–coupled fermions in a Wannier-Stark optical lattice clock

Engineering a Hamiltonian system with tunable interactions provides opportunities to optimize performance for quantum sensing and explore emerging phenomena of many-body systems. An optical lattice clock based on partially delocalized Wannier-Stark states in a gravity-tilted shallow lattice supports superior quantum coherence and adjustable interactions via spin-orbit coupling, thus presenting a powerful spin model realization. The relative strength of the on-site and off-site interactions can be tuned to achieve a zero density shift at a “magic” lattice depth. This mechanism, together with a large number of atoms, enables the demonstration of the most stable atomic clock while minimizing a key systematic uncertainty related to atomic density. Interactions can also be maximized by driving off-site Wannier-Stark transitions, realizing a ferromagnetic to paramagnetic dynamical phase transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Provably accurate simulation of gauge theories and bosonic systems

Quantum many-body systems involving bosonic modes or gauge fields have infinite-dimensional local Hilbert spaces which must be truncated to perform simulations of real-time dynamics on classical or quantum computers. To analyze the truncation error, we develop methods for bounding the rate of growth of local quantum numbers such as the occupation number of a mode at a lattice site, or the electric field at a lattice link. Our approach applies to various models of bosons interacting with spins or fermions, and also to both abelian and non-abelian gauge theories. We show that if states in these models are truncated by imposing an upper limit Λ on each local quantum number, and if the initial state has low local quantum numbers, then an error at most ϵ can be achieved by choosing Λ to scale polylogarithmically with ϵ − 1 , an exponential improvement over previous bounds based on energy conservation. For the Hubbard-Holstein model, we numerically compute a bound on Λ that achieves accuracy ϵ , obtaining significantly improved estimates in various parameter regimes. We also establish a criterion for truncating the Hamiltonian with a provable guarantee on the accuracy of time evolution. Building on that result, we formulate quantum algorithms for dynamical simulation of lattice gauge theories and of models with bosonic modes; the gate complexity depends almost linearly on spacetime volume in the former case, and almost quadratically on time in the latter case. We establish a lower bound showing that there are systems involving bosons for which this quadratic scaling with time cannot be improved. By applying our result on the truncation error in time evolution, we also prove that spectrally isolated energy eigenstates can be approximated with accuracy ϵ by truncating local quantum numbers at Λ = polylog ( ϵ − 1 ) .

Tong, Yu↗
DOE OSTI2024

Strain-tuned incompatible magnetic exchange-interaction in La2NiO4

Abstract Magnetic frustration is a route for novel ground states, including spin liquids and spin ices. Such frustration can be introduced through either lattice geometry or incompatible exchange interactions. Here, we find that epitaxial strain is an effective tool for tuning antiferromagnetic exchange interactions in a square-lattice system. By studying the magnon excitations in La 2 NiO 4 films using resonant inelastic x-ray scattering, we show that the magnon displays substantial dispersion along the antiferromagnetic zone boundary, at energies that depend on the lattice of the film’s substrate. Using first principles simulations and an effective spin model, we demonstrate that the antiferromagnetic next-nearest neighbour coupling is a consequence of the two-orbital nature of La 2 NiO 4 . Altogether, we illustrate that compressive epitaxial strain enhances this coupling and, as a result, increases the level of incompatibility between exchange interactions within a model square-lattice system.

Physics↗
DOE OSTI2021

Emergent Spin Dynamics Enabled by Lattice Interactions in a Bicomponent Artificial Spin Ice

Artificial spin ice (ASI) are arrays of nanoscaled magnets that can serve both as models for frustration in atomic spin ice as well as for exploring new spin-wave-based strategies to transmit, process, and store information. Here, we exploit the intricate interplay of the magnetization dynamics of two dissimilar ferromagnetic metals arranged on complimentary lattice sites in a square ASI to modulate the spin-wave properties effectively. We show that the interaction between the two sublattices results in unique spectra attributed to each sublattice, and we observe inter- and intra-lattice dynamics facilitated by the distinct magnetization properties of the two materials. The dynamic properties are systematically studied by angular-dependent broadband ferromagnetic resonance and confirmed by micromagnetic simulations. Here, we show that combining materials with dissimilar magnetic properties enables the realization of a wide range of two-dimensional structures, potentially opening the door to new concepts in nanomagnonics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Frustration- and doping-induced magnetism in a Fermi–Hubbard simulator

Geometrical frustration in strongly correlated systems can give rise to a plethora of novel ordered states and intriguing magnetic phases, such as quantum spin liquids. Promising candidate materials for such phases can be described by the Hubbard model on an anisotropic triangular lattice, a paradigmatic model capturing the interplay between strong correlations and magnetic frustration. However, the fate of frustrated magnetism in the presence of itinerant dopants remains unclear, as well as its connection to the doped phases of the square Hubbard model. Here we investigate the local spin order of a Hubbard model with controllable frustration and doping, using ultracold fermions in anisotropic optical lattices continuously tunable from a square to a triangular geometry. At half-filling and strong interactions U/t ≈ 9, we observe at the single-site level how frustration reduces the range of magnetic correlations and drives a transition from a collinear Néel antiferromagnet to a short-range correlated 120° spiral phase. Away from half-filling, the triangular limit shows enhanced antiferromagnetic correlations on the hole-doped side and a reversal to ferromagnetic correlations at particle dopings above 20%, hinting at the role of kinetic magnetism in frustrated systems. Furthermore, this work paves the way towards exploring possible chiral ordered or superconducting phases in triangular lattices and realizing t–t' square lattice Hubbard models that may be essential to describe superconductivity in cuprate materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Ground-state-based model reduction with unitary circuits

Here, we present a method to numerically obtain low-energy effective models based on a unitary transformation of the ground state. The algorithm finds a unitary circuit that transforms the ground state of the original model to a projected wavefunction with only the low-energy degrees of freedom. The effective model can then be derived using the unitary transformation encoded in the circuit. We test our method on the one-dimensional and two-dimensional square-lattice Hubbard model at half-filling, and obtain more accurate effective spin models than the standard perturbative approach.

Hubbard model↗
DOE OSTI2020

Coexistence of antiferromagnetism and topological superconductivity on the honeycomb lattice Hubbard model

In this report, motivated by the recent numerical simulations for doped t-J model on the honeycomb lattice, we study superconductivity of singlet and triplet pairing on the honeycomb lattice Hubbard model. We show that a superconducting state with coexisting spin-singlet and spin-triplet pairings is induced by the antiferromagnetic order near half filling. The superconducting state we obtain has a topological phase transition that separates a topologically trivial state and a nontrivial state with Chern number two. Possible experimental realization of such a topological superconductivity is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Lattice Clifford fractons and their Chern-Simons-like theory

We use Dirac matrix representations of the Clifford algebra to build fracton models on the lattice and their effective Chern-Simons-like theory. As an example, we build lattice fractons in odd D spatial dimensions and their (D+1) spacetime dimensional effective theory. The model possesses an anti-symmetric K matrix resembling that of hierarchical quantum Hall states. The gauge charges are conserved in sub-dimensional manifolds which ensures the fractonic behavior. The construction extends to any lattice fracton model built from commuting projectors and with tensor products of spin-1/2 degrees of freedom at the sites.

Fontana, Weslei↗
DOE OSTI2021

Numerical modeling of a proton spin-flipping system in the spin transparency mode at an integer spin resonance in JINR's Nuclotron

In this paper we propose a lattice insertion for the Nuclotron ring called a “spin navigator” that can adjust any direction of the proton polarization in the orbital plane using weak solenoids. The polarization control is realized in the spin transparency mode at the energy of 108 MeV, which corresponds to the integer spin resonance γ G = 2. The requirements on the navigator solenoid fields are specified considering the criteria for stability of the spin motion during any manipulation of the polarization direction in an experiment. Additionally, this paper presents the results of numerical modeling of the proton spin dynamics in the Nuclotron ring operated in the spin transparency mode. The verified spin navigator is aimed at an experimental study of a spin-flipping system using the Nuclotron ring. The results are relevant to the NICA (JINR), EIC (BNL) and COSY (FZJ) facilities where the spin transparency mode can be applied for polarization control.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Study of spin symmetry in the doped t-J model using infinite projected entangled pair states

We study the two-dimensional t-J model on a square lattice using infinite projected entangled pair states (iPEPS). At small doping, multiple orders, such as antiferromagnetic order, stripe order and superconducting order, are intertwined or compete with each other. We demonstrate the role of spin symmetry at small doping by either imposing SU(2) spin symmetry or its U(1) subgroup in the iPEPS ansatz, thereby excluding or allowing spontaneous spin-symmetry breaking, respectively, in the thermodynamic limit. From a detailed comparison of our simulations, we provide evidence that stripe order is pinned by long-range antiferromagnetic order. We also find SU(2) iPEPS, enforcing a spin-singlet state, yields a uniform charge distribution and favors d-wave singlet pairing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗