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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Proton Collective Quantum Tunneling Induces Anomalous Thermal Conductivity of Ice under Pressure

Proton tunneling is believed to be nonlocal in ice, but its range has been shown to be limited to only a few molecules. Here, we measured the thermal conductivity of ice under pressure up to 50 GPa and found it increases with pressure until 20 GPa but decreases at higher pressures. We attribute this nonmonotonic thermal conductivity to the collective tunneling of protons at high pressures, supported by large-scale quantum molecular dynamics simulations. The collective tunneling loops span several picoseconds in time and are as large as nanometers in space, which match the phonon periods and wavelengths, leading to strong phonon scattering at high pressures. Finally, our results show direct evidence of global quantum motion existing in high-pressure ice and provide a new perspective to understanding the coupling between phonon propagation and atomic tunneling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modeling Transverse Space Charge effects in IOTA with pyORBIT

The role and mitigation of space charge effects are important aspects of the beam physics research to be performed at the Integrable Optics Test Accelerator (IOTA) at Fermilab. The impact of nonlinear integrability (partial and complete) on space charge driven incoherent and coherent resonances will be a new feature of this accelerator and has the potential to influence the design of future low energy proton synchrotrons. In this report we model transverse space charge effects using the PIC code pyORBIT. First we benchmark the single particle tracking results against MADX with checks on symplecticity, tune footprints, and dynamic aperture in a partially integrable lattice realized with a special octupole string insert. Our space charge calculations begin with an examination of the 4D symplecticity. Short term tracking is done first with the initial bare lattice and then with a matching of the rms values with space charge. Next, we explore slow initialization of charge as a technique to establish steady state and reduce emittance growth and beam loss following injection into a mismatched lattice. We establish values of space charge simulation parameters so as to ensure numerical convergence. Finally, we compare the simulated space charge induced tune shifts and footprints against theory.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Gluonic Structure from Instantons

The instanton vacuum provides an effective description of chiral symmetry breaking by local topological fluctuations of the gauge fields, as observed in lattice QCD simulations. The resulting effective dynamics at momenta below 1/$\bar{ρ}$ ≈ 0.6 GeV explains the basic features of light-quark correlation functions and is used extensively in studies of hadron structure. The instanton fields also make definite contributions to the gluonic structure of light hadrons, as expressed in the matrix elements of composite quark– gluon or gluon operators. The article reviews the gluonic structure of light hadrons (nucleon, pion) induced by instantons. This includes: (i) twist-2 parton distributions and momentum sum rule; (ii) twist-3 angular momentum and spin-orbit interactions; (iii) twist-3 and twist-4 quark–gluon correlations and power corrections; (iv) trace anomaly and hadron mass decomposition; (v) scalar gluon form factors and mechanical properties; (vi) axial anomaly and pseudoscalar gluon form factors. It also discusses possible further applications of the methods and recent developments including gauge field configurations beyond instantons.

Weiss, C. [Thomas Jefferson National Accelerator F↗
DOE OSTI2025

Dynamical logical qubits in the Bacon-Shor code

The Bacon-Shor code is a quantum error correcting subsystem code composed of weight-2 check operators that admits a single logical qubit, and has distance 𝑑 on a 𝑑×𝑑 square lattice. We show that when viewed as a Floquet code, by choosing an appropriate measurement schedule of the check operators, it can additionally host several dynamical logical qubits. Specifically, we identify a period-4 measurement schedule of the check operators that preserves logical information between the instantaneous stabilizer groups. Such a schedule not only measures the usual stabilizers of the Bacon-Shor code, but also measures and promotes gauge operators of the parent subsystem code to additional temporary stabilizers that protect the dynamical logical qubits against errors. We show that the code distance of these Floquet-Bacon-Shor codes scales as Θ⁢(𝑑/√𝑘) on an 𝑛=𝑑×𝑑 lattice with 𝑘 dynamical logical qubits, along with the logical qubit of the parent subsystem code. Unlike the usual Bacon-Shor code, the Floquet-Bacon-Shor code family introduced here can therefore saturate the subsystem bound 𝑘⁢𝑑=𝑂⁡(𝑛). Moreover, several errors are shown to be self-corrected purely by the measurement schedule itself. This work provides insights into the design space for dynamical codes and expands the known approaches for constructing Floquet codes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Measured dynamic aperture and detuning of nonlinear integrable optics

One of the most promising advantages of nonlinear integrable optics is strong amplitude dependent tune shift without degrading the dynamic aperture. The integrable optics test accelerator (IOTA) at Fermilab is constructed around nonlinear lattice elements of the elliptical type as described by Danilov and Nagaitsev. Detuning and dynamic aperture scans in IOTA were performed using a fast dipole kicker and a low emittance electron beam. The evolution of the dynamic aperture and detuning for different configurations of the integrable optics lattice are presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Measured Dynamic Aperture and Detuning of Nonlinear Integrable Optics

One of the most promising advantages of nonlinear integrable optics is strong amplitude dependent tune shift without degrading the dynamic aperture. The integrable optics test accelerator (IOTA) at Fermilab is constructed around nonlinear lattice elements of the elliptical type as described by Danilov and Nagaitsev. Detuning and dynamic aperture scans in IOTA were performed using a fast dipole kicker and a low emittance electron beam. The evolution of the dynamic aperture and detuning for different configurations of the integrable optics lattice are presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Quenched lattice fluctuations in optically driven SrTiO3

Abstract Crystal lattice fluctuations, which are known to influence phase transitions of quantum materials in equilibrium, are also expected to determine the dynamics of light-induced phase changes. However, they have only rarely been explored in these dynamical settings. Here we study the time evolution of lattice fluctuations in the quantum paraelectric SrTiO 3 , in which mid-infrared drives have been shown to induce a metastable ferroelectric state. Crucial in these physics is the competition between polar instabilities and antiferrodistortive rotations, which in equilibrium frustrate the formation of long-range ferroelectricity. We make use of high-intensity mid-infrared optical pulses to resonantly drive the Ti–O-stretching mode at 17 THz, and we measure the resulting change in lattice fluctuations using time-resolved X-ray diffuse scattering at a free-electron laser. After a prompt increase, we observe a long-lived quench in R-point antiferrodistortive lattice fluctuations. Their enhancement and reduction are theoretically explained by considering the fourth-order nonlinear phononic interactions to the driven optical phonon and third-order coupling to lattice strain, respectively. These observations provide a number of testable hypotheses for the physics of light-induced ferroelectricity.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tensor train continuous time solver for quantum impurity models

The simulation of strongly correlated quantum impurity models is a significant challenge in modern condensed matter physics that has multiple important applications. Thus far, the most successful methods for approaching this challenge involve Monte Carlo techniques that accurately and reliably sample perturbative expansions to any order. However, the cost of obtaining high precision through these methods is high. Recently, tensor train decomposition techniques have been developed as an alternative to Monte Carlo integration. In this study, we apply these techniques to the single-impurity Anderson model at equilibrium by calculating the systematic expansion in power of the hybridization of the impurity with the bath. Furthermore, we demonstrate the performance of the method in a paradigmatic application, examining the first-order phase transition on the infinite-dimensional Bethe lattice, which can be mapped to an impurity model through dynamical mean field theory. Our results indicate that using tensor train decomposition schemes allows the calculation of finite-temperature Green's functions and thermodynamic observables with unprecedented accuracy. The methodology holds promise for future applications to frustrated multiorbital systems, using a combination of partially summed series with other techniques pioneered in diagrammatic and continuous time quantum Monte Carlo.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Light-quark connected intermediate-window contributions to the muon 𝑔 − 2 hadronic vacuum polarization from lattice QCD

We present a lattice-QCD calculation of the light-quark connected contribution to window observables associated with the leading-order hadronic vacuum polarization contribution to the anomalous magnetic moment of the muon, $a^{HVP,LO}_μ$. We employ the MILC Collaboration’s isospin-symmetric QCD gauge-field ensembles, which contain four flavors of dynamical highly improved staggered quarks with four lattice spacings between $a ≈ 0.06-0.15$ fm and close-to-physical quark masses. We consider several effective-field-theory-based schemes for finite volume and other lattice corrections and combine the results via Bayesian model averaging to obtain robust estimates of the associated systematic uncertainties. After unblinding, our final results for the intermediate and "W2" windows are $a^{U,W}_μ$(conn) = 206.6(1.0) x 10 -10 and $a^{U,W2}_μ$ (conn) = 100.7(3.2) x 10 -10 , respectively

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Skyrmions in an oblique field

Here we study skyrmion states induced by the oblique field in a square magnetic island. To describe stable states and dynamics of the skyrmion, we employ the lattice model that accounts for all relevant interactions and uses parameters in the range of practical interest. Depending on the orientation of the field, two or four spatially separated energy minima emerge in the oblique field. The depth of the energy minima can be controlled by the strength and orientation of the magnetic field. We study the dynamics of the skyrmion and show that it can be moved between any two states by the field gradient. Possible applications for developing binary and quaternary skyrmion-based memory are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Topological quantum interference in a pumped Su-Schrieffer-Heeger lattice

Topological quantum interference emerges from the interplay between quantum mechanics and topology. We present evidence for two types of such interference phenomenon that can result from the quantum dynamics of initial topological states. We realize both types of topological quantum interference in a pumped non-Hermitian Su-Schrieffer-Heeger lattice that can be implemented by creation and coherent control of excitonic states of trapped neutral atoms. On quenching the system from the topological to the gapless phases and then back again, we find that interference patterns develop in the gapless phase and also after switching back to the topological phase. These patterns occur both as many-excitation interferences generated in the presence of pumping the atoms at the end sites, and as one- and two-excitation interferences seen in the absence of pumping when starting with edge excitations. Investigation of the excitation dynamics shows that these interference patterns originate from the topological nature of the initial states and are very different from quantum interferences originating from nontopological states of the lattice. Our results also reveal that unlike well-known situations where topological states are protected against local perturbations, in the non-Hermitian SSH systems resulting from driving the excited-state populations, a local dissipation at each lattice site can suppress both the topological interference and the total population of the lattice.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Real-time dynamics of the Schwinger model as an open quantum system with Neural Density Operators

Ab-initio simulations of multiple heavy quarks propagating in a Quark-Gluon Plasma are computationally difficult to perform due to the large dimension of the space of density matrices. This work develops machine learning algorithms to overcome this difficulty by approximating exact quantum states with neural network parametrisations, specifically Neural Density Operators. As a proof of principle demonstration in a QCD-like theory, the approach is applied to solve the Lindblad master equation in the 1 + 1d lattice Schwinger Model as an open quantum system. Neural Density Operators enable the study of in-medium dynamics on large lattice volumes, where multiple-string interactions and their effects on string-breaking and recombination phenomena can be studied. Thermal properties of the system at equilibrium can also be probed with these methods by variationally constructing the steady state of the Lindblad master equation. Scaling of this approach with system size is studied, and numerical demonstrations on up to 32 spatial lattice sites and with up to 3 interacting strings are performed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Superhydrophilicity of $α$-alumina surfaces results from tight binding of interfacial waters to specific aluminols

Understanding the microscopic driving force of water wetting is challenging and important for design of materials. The relations between structure, dynamics and hydrogen bonds of interfacial water can be investigated using molecular dynamics simulations. Here, contact angles at the alumina (0001) and ($11\bar{2}0$) surfaces are studied using both classical molecular dynamics simulations and experiments. To test the superhydrophilicity, the free energy cost of removing waters near the interfaces are calculated using the density fluctuations method. The strength of hydrogen bonds is determined by their lifetime and geometry. Both surfaces are superhydrophilic and the (0001) surface is more hydrophilic. Interactions between surfaces and interfacial waters promote a templating effect whereby the latter are aligned in a pattern that follows the underlying lattice of the surfaces. Translational and rotational dynamics of interfacial water molecules are slower than in bulk water. Hydrogen bonds between water and both surfaces are asymmetric, water-to-aluminol ones are stronger than aluminol-to-water ones. Molecular dynamics simulations eliminate the impacts of surface contamination when measuring contact angles and the results reveal the microscopic origin of the macroscopic superhydrophilicity of alumina surfaces: strong water-to-aluminol hydrogen bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Stoichiometric tuning of lattice flexibility and Na diffusion in NaAlSiO 4 : quasielastic neutron scattering experiment and ab initio molecular dynamics simulations

We have performed quasielastic neutron scattering (QENS) experiments up to 1243 K and ab initio molecular dynamics (AIMD) simulations to investigate the Na diffusion in various phases of NaAlSiO4 (NASO), namely, low-carnegieite (L-NASO; trigonal), high-carnegieite (H-NASO; cubic) and nepheline (N-NASO; hexagonal) phases. The QENS measurements reveal Na ions localized diffusion behavior in L-NASO and N-NASO, but long-range diffusion behavior in H-NASO. Furthermore, the AIMD simulation supplemented the QENS measurements and showed that excess Na ions in H-NASO enhance the host network flexibility and activate the AlO 4 /SiO 4 tetrahedra rotational modes. These framework modes enable the long-range diffusion of Na across a pathway of interstitial sites. The simulations also show Na diffusion in Na-deficient N-NASO through vacant Na sites along the hexagonal c-axis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Real-time spin systems from lattice field theory

We construct a lattice field theory method for computing the real-time dynamics of spin systems in a thermal bath. This is done by building on previous work of Takano with Schwinger-Keldysh and functional differentiation techniques. We derive a Schwinger-Keldysh path integral for generic spin Hamiltonians, then demonstrate the method on a simple system. Our path integral has a sign problem, which generally requires exponential run time in the system size, but requires only linear storage. The latter may place this method at an advantage over exact diagonalization, which is exponential in both. Our path integral is amenable to contour deformations, a technique for reducing sign problems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Quantum and classical spin dynamics across temperature scales in the S = 1 / 2 Heisenberg antiferromagnet

Using the framework of semiclassical Landau-Lifshitz dynamics (LLD), we conduct a systematic investigation of the temperature-dependent spin dynamics in the S = 1 / 2 Heisenberg square-lattice antiferromagnet (SAFM). By performing inelastic neutron scattering measurements on Zn 2 VO ( PO 4 ) 2 (ZVPO) and corresponding finite-temperature spin dynamics simulations based on LLD, we present a comprehensive analysis that bridges quantum and classical spin dynamics over a broad temperature range. First, remarkable agreement between experimental data and LLD simulations is found in the paramagnetic phase of ZVPO, demonstrating the capability of LLD in accurately determining the spin Hamiltonian of S = 1 / 2 systems and capturing the quantum-to-classical crossover of their spin dynamics. Second, by analyzing the discrepancies between the experimental data and the LLD simulations at lower temperatures, we determine the experimental temperature dependence of the quantum effects in the excitation spectrum of the S = 1 / 2 SAFM: the quantum renormalization factor for the magnon energies and the quantum continuum above the one-magnon bands. Notably, the emergence of each quantum effect is found to correlate with the formation of three-dimensional long-range order. This work demonstrates the utility of LLD in gaining experimental insights into the temperature-induced modifications of quantum spin dynamics and their convergence towards classical expectations at higher temperatures. This motivates further applications to more challenging quantum antiferromagnets dominated by stronger quantum fluctuations. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2025

Measurement of the dynamic charge susceptibility near the charge density wave transition in ErTe 3

A charge density wave (CDW) is a phase of matter characterized by a periodic modulation of valence electron density coupled with lattice distortion. Its formation is closely tied to the dynamical charge susceptibility, χ(q, ω) , which reflects the collective electron dynamics of the material. Despite decades of study, χ(q, ω) near a CDW transition has never been measured at nonzero momentum, q, with meV energy resolution. Here, we investigate the canonical CDW transition in ErTe 3 using momentum-resolved electron energy loss spectroscopy, a technique uniquely sensitive to valence band charge excitations. Unlike phonons, which soften via the Kohn anomaly, we find the electronic excitations exhibit purely relaxational dynamics well described by a diffusive model, with the diffusivity peaking just below the critical temperature, T C1 . Additionally, we report for the first time a divergence in the real part of χ(q, ω) in the static limit (ω → 0), a long-predicted hallmark of CDWs. Unexpectedly, this divergence occurs as T → 0, with only a weak thermodynamic signature at T = T C1 . Our study necessitates a reexamination of the traditional description of CDW formation in quantum materials.

M-EELS↗