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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Mixed Spin (1, 5/2) Ising Ferromagnetic Blume-Capel Model Under Time-Dependent Sinusoidal Magnetic Field: an Effective-Field Theory Analysis

Non-equilibrium magnetic properties are studied in a two-dimensional mixed spin (1, 5/2) Blume-Capel Ising system under the influence sinusoidal magnetic fields using the effective-field theory based on a decoupling approximation. A dynamic equation of motion has been solved for a square lattice by utilizing a Glauber-type stochastic process. Dynamic phase diagrams are presented in the reduced magnetic field amplitude and reduced temperature plane (h,T) and reduced crystal-field and reduced temperature plane (Δ,T). We observe that the system exhibits dynamic tricritical behaviors. Phase diagrams contain the paramagnetic (p), ferrimagnetic (i), and coexistence or mixed-phase regions, namely the i,p, and i + p, which strongly depend on the crystal-field interaction parameter and oscillating magnetic field frequency. We have found that the system only exhibits a second-order transition line in the higher-frequency region. We have also compared our result with the mean-field prediction in order to indicate the effects of correlations and found that some of the dynamic first-order phase lines disappeared.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2022

Evolution and folding of repeat proteins

Repeat proteins are made with tandem copies of similar amino acid stretches that fold into elongated architectures. These proteins constitute excellent model systems to investigate how evolution relates to structure, folding, and function. Here, we propose a scheme to map evolutionary information at the sequence level to a coarse-grained model for repeat-protein folding and use it to investigate the folding of thousands of repeat proteins. We model the energetics by a combination of an inverse Potts-model scheme with an explicit mechanistic model of duplications and deletions of repeats to calculate the evolutionary parameters of the system at the single-residue level. These parameters are used to inform an Ising-like model that allows for the generation of folding curves, apparent domain emergence, and occupation of intermediate states that are highly compatible with experimental data in specific case studies. We analyzed the folding of thousands of natural Ankyrin repeat proteins and found that a multiplicity of folding mechanisms are possible. Fully cooperative all-or-none transitions are obtained for arrays with enough sequence-similar elements and strong interactions between them, while noncooperative element-by-element intermittent folding arose if the elements are dissimilar and the interactions between them are energetically weak. Additionally, we characterized nucleation-propagation and multidomain folding mechanisms. We show that the global stability and cooperativity of the repeating arrays can be predicted from simple sequence scores.

Ezequiel A. Galpern↗
DOE OSTI2017

Recall Performance for Content-Addressable Memory Using Adiabatic Quantum Optimization

A content-addressable memory (CAM) stores key-value associations such that the key is recalled by providing its associated value. While CAM recall is traditionally performed using recurrent neural network models, we show how to solve this problem using adiabatic quantum optimization. Our approach maps the recurrent neural network to a commercially available quantum processing unit by taking advantage of the common underlying Ising spin model. We then assess the accuracy of the quantum processor to store key-value associations by quantifying recall performance against an ensemble of problem sets. We observe that different learning rules from the neural network community influence recall accuracy but performance appears to be limited by potential noise in the processor. The strong connection established between quantum processors and neural network problems supports the growing intersection of these two ideas.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Self-learning Monte Carlo method

Monte Carlo simulation is an unbiased numerical tool for studying classical and quantum many-body systems. One of its bottlenecks is the lack of a general and efficient update algorithm for large size systems close to the phase transition, for which local updates perform badly. In this Rapid Communication, we propose a general-purpose Monte Carlo method, dubbed self-learning Monte Carlo (SLMC), in which an efficient update algorithm is first learned from the training data generated in trial simulations and then used to speed up the actual simulation. Lastly, we demonstrate the efficiency of SLMC in a spin model at the phase transition point, achieving a 10–20 times speedup.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Double-exchange mechanism in rare-earth compounds

We show that double-exchange mechanism is responsible for ferromagnetism in low dimensional rare-earth compounds. We use the bosonized version of the one-dimensional Anderson lattice model in Toulouse limit to characterize the properties of the emerging ferromagnetic phase. We give a comprehensive description of the ferromagnetic ordering of the correlated electrons which appears at intermediate couplings and doping. The obtained ferromagnetic phase transitions have been identified to be an order–disorder transition of the quantum random transverse-field Ising type.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Magnon interactions in the quantum paramagnetic phase of CoNb 2 O 6

In this work, we study effects of magnon interactions in the excitation spectrum of CoNb 2 O 6 in the quantum paramagnetic phase in transverse field, where the 1/S spin-wave theory exhibits unphysical divergences at the critical field. We propose a self-consistent Hartree-Fock approach that eliminates such unphysical singularities while preserving the integrity of the singular threshold phenomena of magnon decay and spectrum renormalization that are present in both theory and experiment. With the microscopic parameters adopted from previous studies, this method yields a close quantitative agreement with the available experimental data for CoNb 2 O 6 in the relevant regime. Furthermore, insights into the general structure of the spin-anisotropic model of CoNb 2 O 6 and related zigzag chain materials are also provided and a discussion of the effects of additional longitudinal field on the spectrum is given.

1-dimensional spin chains↗
DOE OSTI2026

String-Breaking Dynamics in Quantum Adiabatic and Diabatic Processes

Confinement prohibits isolation of color charges, e.g., quarks, in nature via a process called string breaking : the separation of two charges results in an increase in the energy of a color flux, visualized as a string, connecting those charges. Eventually, creating additional charges is energetically favored, hence breaking the string. Such a phenomenon can be probed in simpler models, including quantum spin chains, enabling enhanced understanding of string-breaking dynamics. A challenging task is to understand how string breaking occurs as time elapses, in an out-of-equilibrium setting. This work establishes the phenomenology of dynamical string breaking induced by a gradual increase of string tension over time. It, thus, goes beyond instantaneous quench processes and enables tracking the real-time evolution of strings in a more controlled setting. We focus on domain-wall confinement in a family of quantum Ising chains. Our results indicate that, for sufficiently short strings and slow evolution, string breaking can be described by the transition dynamics of a two-state quantum system akin to a Landau-Zener process. For longer strings, a more intricate spatiotemporal pattern emerges: the string breaks by forming a superposition of bubbles (domains of flipped spins of varying sizes), which involve highly excited states. We finally demonstrate that string breaking driven only by quantum fluctuations can be realized in the presence of sufficiently long-ranged interactions. This work holds immediate relevance for studying string breaking in quantum-simulation experiments.

Ising model↗
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 OSTI2024

A nonlinear journey from structural phase transitions to quantum annealing

Motivated by an exact mapping between equilibrium properties of a one-dimensional chain of quantum Ising spins in a transverse field (the transverse field Ising (TFI) model) and a two-dimensional classical array of particles in double-well potentials (the “$\phi$ 4 model”) with weak inter-chain coupling, we explore connections between the driven variants of the two systems. Here, we argue that coupling between the fundamental topological solitary waves in the form of kinks between neighboring chains in the classical $\phi$ 4 system is the analog of the competing effect of the transverse field on spin flips in the quantum TFI model. As an example application, we mimic simplified measurement protocols in a closed quantum model system by studying the classical $\phi$ 4 model subjected to periodic perturbations. This reveals memory/loss of memory and coherence/decoherence regimes, whose quantum analogs are essential in annealing phenomena. In particular, we examine regimes where the topological excitations control the thermal equilibration following perturbations. This paves the way for further explorations of the analogy between lower-dimensional linear quantum and higher-dimensional classical nonlinear systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Classical analog of quantum models in synthetic dimensions

We introduce a classical analog of quantum matter in ultracold molecule-synthetic or Rydberg atom-synthetic dimensions, by extending the Potts model to include interactions J 1 between atoms adjacent in both real and synthetic space and studying its finite-temperature properties. For intermediate values of J 1 , the resulting phases and phase diagrams are similar to those of the clock and Villain models, in which three phases emerge. There exists a sheet phase analogous to that found in quantum synthetic dimension models between the high-temperature disordered phase and the low-temperature ferromagnetic phase. Furthermore, we also employ machine learning to uncover nontrivial features of the phase diagram using the learning by confusion approach, which is able to discern several successive phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1989

Droplet model for autocorrelation functions in an Ising ferromagnet

The autocorrelation function of Ising spins in an ordered phase is studied via a droplet model. Only noninteracting spherical droplets are considered. The Langevin equation which describes fluctuations in the radius of a single droplet is studied in detail. A general description of the transformation to a Fokker-Planck equations and the ways in which a spectral analysis of that equation can be used to compute the autocorrelation function is given. It is shown that the eigenvalues of the Fokker-Planck operator form (1) a continuous spectrum of relaxation rates starting from zero for d = 2, (2) a continuous spectrum with a finite gap for d = 3, and (3) a discrete spectrum for d greater than 4, where d is the spatial dimensionality. Detailed solutions for various cases are presented.

Tang, Chao↗
DOE OSTI2016

Near-optimal protocols in complex nonequilibrium transformations

Significance Classical thermodynamics was developed to help design the best protocols for operating heat engines that remain close to equilibrium at all times. Modern experimental techniques for manipulating microscopic and mesoscopic systems routinely access far-from-equilibrium states, demanding new theoretical tools to describe the optimal protocols in this more complicated regime. Prior studies have sought, in simple models, the protocol that minimizes dissipation. We use computational tools to investigate the diversity of low-dissipation protocols. We show that optimal protocols can be accompanied by a vast set of near-optimal protocols, which still offer the substantive benefits of the optimal protocol. Although solving for the optimal protocol is typically difficult, computationally identifying a near-optimal protocol can be comparatively easy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Rare events and Griffiths phases in topological quantum error correction

The performance of quantum error correcting (QEC) codes is often studied under the assumption of spatiotemporally uniform error rates. On the other hand, experimental implementations almost always produce heterogeneous error rates, in either space or time, as a result of effects such as imperfect fabrication and/or cosmic rays. It is therefore important to understand if and how their presence can affect the performance of QEC in qualitative ways. Here, in this work, we study the effects of nonuniform error rates in the representative examples of the 1D repetition code and the 2D toric code, focusing on when they have extended spatiotemporal correlations; these may arise, for instance, from rare events (such as cosmic rays) that temporarily elevate error rates over the entire code patch. These effects can be described in the corresponding statistical mechanics models for decoding, where long-range correlations in the error rates lead to extended rare regions of weaker coupling. For the 1D repetition code where the rare regions are linear, we find two distinct decodable phases: a conventional ordered phase in which logical failure rates decay exponentially with the code distance, and a rare-region dominated Griffiths phase in which failure rates are parametrically larger and decay as a stretched exponential. In particular, the latter phase is present when the error rates in the rare regions are above the bulk threshold. For the 2D toric code where the rare regions are planar, we find no decodable Griffiths phase: rare events which boost error rates above the bulk threshold lead to an asymptotic loss of threshold and failure to decode. Unpacking the failure mechanism implies that techniques for suppressing extended sequences of repeated rare events (which, without intervention, will be statistically present with high probability) will be crucial for QEC with the toric code.

classical statistical mechanics↗
DOE OSTI2021

Localization dynamics in a centrally coupled system

In systems in which interactions couple a central degree of freedom and a bath, one would expect signatures of the bath's phase to be reflected in the dynamics of the central degree of freedom. This has been recently explored in connection with many-body localized baths coupled with a central qubit or a single-cavity mode - systems with growing experimental relevance in various platforms. Such models also have an interesting connection with Floquet many-body localization via quantizing the external drive, although this has been relatively unexplored. Here we adapt the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method, a well-known tree tensor network algorithm, to numerically simulate the dynamics of a central degree of freedom, represented by a d-level system (qudit), coupled to a disordered interacting one-dimensional spin bath. ML-MCTDH allows us to reach ≈10 2 lattice sites, a far larger system size than what is feasible with exact diagonalization or kernel polynomial methods. From the intermediate time dynamics, we find a well-defined thermodynamic limit for the qudit dynamics upon appropriate rescaling of the system-bath coupling. The spin system shows similar scaling collapse in the Edward-Anderson spin-glass order parameter or entanglement entropy at relatively short times. At longer timescales, we see slow growth of the entanglement, which may arise from dephasing mechanisms in the localized system or long-range interactions mediated by the central degree of freedom. Similar signs of localization are shown to appear as well with unscaled system-bath coupling.

1-dimensional spin chains↗
DOE OSTI2018

Unconventional Effects of Transverse Fields in a Transverse Ising Nanotube

The magnetic properties (phase diagrams and magnetizations) of a transverse Ising nanotube with double (surface and core) walls are investigated for the two cases, using the effective field theory with correlations. The first case is that the transverse field Ω{sub S} at the surface wall is selected as a finite value and the transverse field Ω{sub C} in the core wall is fixed at Ω{sub C} = 0.0. The second case is that Ω{sub S} = 0.0 and the value of Ω{sub C} is changed. A number of unconventional phenomena have been found for them, such as the reentrant phenomena and the existence of a compensation point, depending on the selections of the two transverse fields as well as the finite size effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Ab Initio and Monte Carlo Approaches for the Magnetocaloric Effect in BaMnO{sub 3} Oxide Perovskite

The self-consistent ab initio calculations, based on density functional theory approach (DFT) and using full potential linearised augmented plane wave (FLAPW) method, have been used to investigate both electronic and magnetic properties of the BaMnO{sub 3} perovskite. Spin-polarised calculations, including the spin-orbit interaction, are used to determine the energy of the ferromagnetic (FM) and antiferromagnetic (AFM) states of BaMnO{sub 3} perovskite. Obtained data from ab initio calculations are used as input for the Monte Carlo simulations to compute other magnetic parameters. Magnetisation, specific heat and magnetic entropy change have been given using the Monte Carlo simulations. The adiabatic temperature change, transition temperature and relative cooling power have been established.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Dynamic Magnetic Features of the Mixed Ising System on the Bilayer Square Lattice

In order to study the dynamic magnetic features of the mixed spin-1 and spin-5/2 Ising system, we have used the mean-field theory (MFT) based on the Glauber-type stochastic dynamics on the bilayer square lattice (BSL). By employing the Master equation, dynamic equations describing the behavior of the system are derived. The average order parameters and dynamic order parameters are studied for different values of exchange interactions, oscillating magnetic field, and temperature. The complete dynamic phase diagrams (DPDs) are obtained for the ferromagnetic/ferromagnetic (FM/FM), ferromagnetic/antiferromagnetic (FM/AFM), and antiferromagnetic/antiferromagnetic (AFM/AFM) interactions in the different planes, and the role of the interaction in the Hamiltonian on the DPDs is explored. It is found that the DPDs display richer dynamic behavior for this mixed Ising system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Monte Carlo Study of the Core-Shell Phase Transitions in Nanostructure Systems

We present in this work the effects of the external magnetic field, the exchange anisotropy, the coupling exchange interaction and the temperature on the magnetic properties of the nanostructure systems. More exactly, the effect of the core-shell spin Ising systems has been also examined. A number of favorable phenomena such as the wetting magnetic and the layering transitions have been investigated. The Monte Carlo simulations have been used to investigate the behavior of these nanostructure systems and to obtain the interesting results presented in the form of the phase diagrams.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗