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Results for “quantum zero dynamics”

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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Scrutinizing a di-photon resonance at the LHC through Moscow zero

The ATLAS and CMS collaborations have recently released their new analyses of the diphoton searches. We look in detail the consequences of their results deriving strong constraints on models where a scalar resonance s decays into two light pseudoscalars which in turn decay into two pairs of collimated photons, mis-identified with two real photons. In our construction, all mass terms are generated dynamically, and only one pair of vector-like fermions generate couplings which will be probed using the upcoming LHC data. Moreover, we show that a stable dark matter candidate, respecting the cosmological constraints, is naturally affordable in the model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Autonomous stabilizer for incompressible photon fluids and solids

In this work, we suggest a simple approach to populate photonic quantum materials at nonzero chemical potential and near-zero temperature. Taking inspiration from forced evaporation in cold-atom experiments, the essential ingredients for our low-entropy thermal reservoir are (a) interparticle interactions and (b) energy-dependent loss. The resulting thermal reservoir may then be coupled to a broad class of Hamiltonian systems to produce low-entropy quantum phases. We present an idealized picture of such a reservoir, deriving the scaling of reservoir entropy with system parameters, and then propose several practical implementations using only standard circuit quantum electrodynamics tools, and extract the fundamental performance limits. Finally, we explore, both analytically and numerically, the coupling of such a thermalizer to the paradigmatic Bose-Hubbard chain, where we employ it to stabilize an n=1 Mott phase. In this case, the performance is limited by the interplay of dynamically arrested thermalization of the Mott insulator and finite heat capacity of the thermalizer, characterized by its repumping rate. This work explores an approach to preparation of quantum phases of strongly interacting photons, and provides a potential route to topologically protected phases that are difficult to reach through adiabatic evolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Near-continuum, hypersonic oxygen flow over a double cone simulated by direct simulation Monte Carlo informed from quantum chemistry

A large-scale, fully resolved direct simulation Monte Carlo (DSMC) computation of a non-equilibrium, reactive flow of pure oxygen over a double cone is presented. Under the simulated near-continuum conditions, the computational demands are shown to be significant because of the wide range of length scales that must be resolved. Therefore, robust grid adaption capabilities and efficient parallelization of the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code that is utilized in this work are essential. The thermochemical and transport collision models were selected for efficiency and simplicity. First-principles data, obtained from the highly accurate direct molecular simulation method, were used to inform the collision models’ parameters. Importantly, because SPARTA implements molecular collision models using collision-specific energies, the resulting macroscopic relaxation rates were evaluated a posteriori via zero-dimensional heat bath simulations. The comparisons of surface properties, namely heat flux and pressure, show very close agreement with previous computational fluid dynamics (CFD) results. Differences with the measurements were found to be similar to the CFD simulations. The unresolved discrepancy with the measurements could be due to inconsistent free stream conditions with the actual experimental data or missing physical phenomena altogether, for example atomic and molecular oxygen electronically excited states, three-dimensional effects, or more complex gas–surface interactions. As shown in this work, the advantages of obtaining a DSMC particle solution for these flows reside in the method's ability to be directly informed from first principles and to seamlessly describe internal energy non-equilibrium for all modes. With the advent of exascale computing and beyond, particle methods will be an increasingly important tool to verify the validity of physical assumptions in reduced-order models via fully resolved, experimental-scale simulations, down to the level of molecular-level distributions.

Mechanics↗
DOE OSTI2025

Molecular simulation and artificial intelligence for the circular economy of bioenergy and bioproducts

The concept of the circular bioeconomy is a carbon neutral, sustainable system with zero waste. One vision for such an economy is based upon lignocellulosic biomass. This lignocellulosic circular bioeconomy requires CO 2 absorption from biomass growth and the efficient deconstruction of recalcitrant biomass into solubilized and fractionated biopolymers, which are then used as precursors for the sustainable production of high-quality liquid fuels, chemical bioproducts, and bio-based materials. Here, in this study, we summarize the roles that molecular dynamics (MD) simulations and machine learning (ML) are playing in overcoming several fundamental challenges hindering the adoption of a circular bioeconomy. Specifically, we discuss the role of MD and ML/AI in overcoming lignocellulose recalcitrance by designing biomass pretreatment methods to efficiently produce solubilized cellulose/lignin/hemicellulose and of that in improving energy-intensive manufacturing of biomass-based materials and their structural and mechanical properties. Quantum mechanical methods and MD simulations, in addition to offering a mechanistic understanding of biomass deconstruction and biomaterials design, can provide meaningful structural, energetics, and physiochemical properties as inputs to train AI/ML models. The ML models can guide the experimental prioritization of materials/solvents and process parameters that significantly accelerate the development of biofuel and biomaterial components of the circular bioeconomy.

Smith, Jeremy C. [Oak Ridge National Laboratory (O↗
DOE OSTI2020

Spin crossovers and superdiffusion in the one-dimensional Hubbard model

We use tools from integrability and generalized hydrodynamics to study finite-temperature dynamics in the one-dimensional Hubbard model. First, we examine charge, spin, and energy transport away from half-filling and zero magnetization, focusing on the strong coupling regime where we identify a rich interplay of temperature and energy scales, with crossovers between distinct dynamical regimes. We identify an intermediate-temperature regime analogous to the spin-incoherent Luttinger liquid, where spin degrees of freedom are hot but charge degrees of freedom are at low temperature. We demonstrate that the spin Drude weight exhibits sharp features at the crossover between this regime and the low-temperature Luttinger liquid regime, which are absent in the charge and energy response, and rationalize this behavior in terms of the properties of Bethe ansatz quasiparticles.We then turn to the dynamics along special lines in the phase diagram corresponding to half-filling and/or zero magnetization where on general grounds we anticipate that the transport is subballistic but superdiffusive. We provide analytical and numerical evidence for Kardar-Parisi-Zhang (KPZ) dynamical scaling (with length and time scales related via x ~ t 2/3 ) along both lines and at the SO(4)-symmetric point where they intersect. Furthermore, our results suggest that both spin-coherence crossovers and KPZ scaling may be accessed in near-term experiments with optical lattice Hubbard emulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations

Abstract Understanding the quantum dynamics of spin defects and their coherence properties requires an accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from first principles calculations. We present a real-space approach based on density functional theory for the calculation of spin-Hamiltonian parameters, where only selected atoms are treated at the all-electron level, while the rest of the system is described with the pseudopotential approximation. Our approach permits calculations for systems containing more than 1000 atoms, as demonstrated for defects in diamond and silicon carbide. We show that only a small number of atoms surrounding the defect needs to be treated at the all-electron level, in order to obtain an overall all-electron accuracy for hyperfine and zero-field splitting tensors. We also present results for coherence times, computed with the cluster correlation expansion method, highlighting the importance of accurate spin-Hamiltonian parameters for quantitative predictions of spin dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Colossal photon bunching in quasiparticle-mediated nanodiamond cathodoluminescence

Nanoscale control over the second-order photon correlation function g (2) (τ) is critical to emerging research in nonlinear nanophotonics and integrated quantum information science. Here we report on quasiparticle control of photon bunching with g (2) (0) > 45 in the cathodoluminescence of nanodiamond nitrogen vacancy (NV 0 ) centers excited by a converged electron beam in an aberration-corrected scanning transmission electron microscope. Plasmon-mediated NV 0 cathodoluminescence exhibits a 16-fold increase in luminescence intensity correlated with a threefold reduction in photon bunching compared with that of uncoupled NV 0 centers. This effect is ascribed to the excitation of single temporally uncorrelated NV 0 centers by single surface plasmon polaritons. Spectrally resolved Hanbury Brown–Twiss interferometry is employed to demonstrate that the bunching is mediated by the NV 0 phonon sidebands, while no observable bunching is detected at the zero-phonon line. As a result, the data are consistent with fast phonon-mediated recombination dynamics, a conclusion substantiated by agreement between Bayesian regression and Monte Carlo models of superthermal NV 0 luminescence.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Quantum fate of the Choptuik naked singularity

Classical critical collapse provides a dynamical route from smooth initial data to a naked singularity, representing a sharper violation of predictability than ordinary black hole singularities. We argue that this distinction is erased by quantum backreaction. Building on the semiclassical interior analysis, where quantum self-energy of the collapsing matter generates a universal growing mode and a finite mass gap, we study the exterior naked singularity region that determines global visibility in the Einstein-scalar system. We analyze controlled exterior models in both $2+1$ and $3+1$ dimensions. In the former, smooth matching and physical boundary conditions analytically select a vacuum polarization state, whose backreaction cloaks the classically naked region by a quantum trapped branch. In the latter, numerical horizon tracing shows that near a quantum-shifted threshold the exterior develops finite-mass marginally trapped surfaces rather than a zero-mass naked endpoint. These results suggest a global quantum picture in which the Choptuik naked singularity shares the fate of an ordinary black hole singularity: quantum effects push the putative Cauchy horizon behind a quantum-generated horizon, thereby reducing the loss of predictability to the standard black hole evaporation problem.

FOS: Physical sciences↗
DOE OSTI2022

Easy-plane anisotropic-exchange magnets on a honeycomb lattice: Quantum effects and dealing with them

We provide analytical and numerical insights into the phase diagram and other properties of the extended Kitaev-Heisenberg model on the honeycomb lattice in the easy-plane limit, in which interactions are only between spin components that belong to the plane of magnetic ions. This parameter subspace allows for a much-needed systematic quantitative investigation of spin excitations in the ordered phases and of their generic features. Specifically, we demonstrate that in this limit one can consistently take into account magnon interactions in both zero-field zigzag and field-polarized phases. For the nominally polarized phase, we propose a regularization of the unphysical divergences that occur at the critical field and are plaguing the 1/S approximation in this class of models. For the explored parameter subspace, all symmetry-allowed terms of the standard parametrization of the extended Kitaev-Heisenberg model, such as K, J, and Γ, are significant, making the offered consideration relevant to a much wider parameter space. Furthermore, the dynamical structure factor near the paramagnetic critical point illustrates this relevance by showing features that are reminiscent of the ones observed in α–RuCl 3 , underscoring that they are not unique and should be common to a wide range of parameters of the model and, by extension, to other materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Local-order metric for condensed-phase environments

Here we introduce a local order metric (LOM) that measures the degree of order in the neighborhood of an atomic or molecular site in a condensed medium. The LOM maximizes the overlap between the spatial distribution of sites belonging to that neighborhood and the corresponding distribution in a suitable reference system. The LOM takes a value tending to zero for completely disordered environments and tending to one for environments that perfectly match the reference. The site-averaged LOM and its standard deviation define two scalar order parameters, S and δS, that characterize with excellent resolution crystals, liquids, and amorphous materials. We show with molecular dynamics simulations that S, δS, and the LOM provide very insightful information in the study of structural transformations, such as those occurring when ice spontaneously nucleates from supercooled water or when a supercooled water sample becomes amorphous upon progressive cooling.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Rossby waves in the magnetic fluid dynamics of a rotating plasma in the shallow-water approximation

We have studied rotating magnetohydrodynamic flows of a thin layer of astrophysical plasma with a free boundary in the β-plane. Nonlinear interactions of the Rossby waves have been analyzed in the shallow-water approximation based on the averaging of the initial equations of the magnetic fluid dynamics of the plasma over the depth. The shallow-water magnetohydrodynamic equations have been generalized to the case of a plasma layer in an external vertical magnetic field. We have considered two types of the flow, viz., the flow in an external vertical magnetic field and the flow in the presence of a horizontal magnetic field. Qualitative analysis of the dispersion curves shows the presence of three-wave nonlinear interactions of the magnetic Rossby waves in both cases. In the particular case of zero external magnetic field, the wave dynamics in the layer of a plasma is analogous to the wave dynamics in a neutral fluid. The asymptotic method of multiscale expansions has been used for deriving the nonlinear equations of interaction in an external vertical magnetic field for slowly varying amplitudes, which describe three-wave interactions in a vertical external magnetic field as well as three-wave interactions of waves in a horizontal magnetic field. It is shown that decay instabilities and parametric wave amplification mechanisms exist in each case under investigation. The instability increments and the parametric gain coefficients have been determined for the relevant processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Charge-density-wave quantum critical point under pressure in 2 H -TaSe 2

The presence of a quantum-critical point (QCP) at which a nearby ordered phase is suppressed to zero temperature is often invoked to explain emergent quantum phases, e.g. superconductivity. Yet, identifying a QCP and establishing its correlation with superconductivity remains challenging. Materials featuring charge-density-wave (CDW) order and superconductivity offer a clear scenario as both states can be associated with electron-phonon coupling. Here, we uncover a CDW-QCP and demonstrate its interrelation with superconductivity in the prototypical transition-metal dichalcogenide 2 H -TaSe 2 . We determine the evolution of the CDW state up to and beyond its suppression at the critical pressure p c = 19.9(1) GPa by means of X-ray diffraction and inelastic X-ray scattering measurements providing a full crystallographic refinement of the commensurate CDW superstructure. The pressure-induced CDW-QCP in close vicinity to the maximum superconducting transition temperature. Ab-initio lattice dynamical calculations corroborate that 2 H -TaSe 2 features order-parameter fluctuation enhanced superconductivity and can serve as a paradigm to investigate superconductivity near a CDW-QCP.

critical phenomena↗
DOE OSTI2024

Gallery of soft modes: Theory and experiment at a ferromagnetic quantum phase transition

We examine the low-energy excitations in the vicinity of the quantum critical point in LiHoF4, a physical realization of the Transverse Field Ising Model, focusing on the long-range fluctuations which soften to zero energy at the ferromagnetic quantum phase transition. Microwave spectroscopy in tunable loop-gap resonator structures identifies and characterizes the electronuclear soft mode and higher-energy electronuclear states as a function of frequency and magnetic fields applied transverse and parallel to the Ising axis. These are understood in the context of a theoretical model of a soft electronuclear mode that interacts with soft photons as well as soft phonons. We identify competing infrared divergences at the quantum critical point, coming from the photons and the electronuclear soft mode. It is an incomplete cancellation of these divergences that leads to the muted but distinct signatures observed in the experiments. The application of a longitudinal magnetic field gaps the soft mode. As a result, measurements well away from the quantum critical point reveal a set of "Walker'' modes associated with ferromagnetic domain dynamics.

Dipolar interaction↗
DOE OSTI2016

Impact of extended defects on recombination in CdTe heterostructures grown by molecular beam epitaxy

Heterostructures with CdTe and CdTe{sub 1-x}Se{sub x} (x ∼ 0.01) absorbers between two wider-band-gap Cd{sub 1-x}Mg{sub x}Te barriers (x ∼ 0.25–0.3) were grown by molecular beam epitaxy to study carrier generation and recombination in bulk materials with passivated interfaces. Using a combination of confocal photoluminescence (PL), time-resolved PL, and low-temperature PL emission spectroscopy, two extended defect types were identified and the impact of these defects on charge-carrier recombination was analyzed. The dominant defects identified by confocal PL were dislocations in samples grown on (211)B CdTe substrates and crystallographic twinning-related defects in samples on (100)-oriented InSb substrates. Low-temperature PL shows that twin-related defects have a zero-phonon energy of 1.460 eV and a Huang-Rhys factor of 1.50, while dislocation-dominated samples have a 1.473-eV zero-phonon energy and a Huang-Rhys factor of 1.22. The charge carrier diffusion length near both types of defects is ∼6 μm, suggesting that recombination is limited by diffusion dynamics. For heterostructures with a low concentration of extended defects, the bulk lifetime was determined to be 2.2 μs with an interface recombination velocity of 160 cm/s and an estimated radiative lifetime of 91 μs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Measurements of the momentum-dependence of plasmonic excitations in matter around 1 Mbar using an X-ray free electron laser

We present measurements of the plasmon shift in shock-compressed matter as a function of momentum transfer beyond the Fermi wavevector using an X-ray Free Electron Laser. We eliminate the elastically scattered signal retaining only the inelastic plasmon signal. Our plasmon dispersion agrees with both the random phase approximation (RPA) and static Local Field Corrections (sLFC) for an electron gas at both zero and finite temperature. Further, we find the inclusion of electron-ion collisions through the Born-Mermin Approximation (BMA) to have no effect. Whilst we cannot distinguish between RPA and sLFC within our error bars, our data suggest that dynamic effects should be included for LFC and provide a route forward for higher resolution future measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Transport, correlations, and chaos in a classical disordered anharmonic chain

Here, we explore transport properties in a disordered nonlinear chain of classical harmonic oscillators, and thereby identify a regime exhibiting behavior analogous to that seen in quantum many-body-localized systems. Through extensive numerical simulations of this system connected at its ends to heat baths at different temperatures, we computed the heat current and the temperature profile in the nonequilibrium steady state as a function of system size $\textit{N}$, disorder strength Δ, and temperature $\textit{T}$. The conductivity $κ_N$, obtained for finite length ($\textit{N}$), saturates to a value $κ_∞$ > 0 in the large $\textit{N}$ limit, for all values of disorder strength Δ and temperature $\textit{T}$ > 0. We show evidence that for any Δ > 0 the conductivity goes to zero faster than any power of $\textit{T}$ in the ($\textit{T}$/Δ) → 0 limit, and find that the form $κ_∞$ ~ $e^{{–B|\text{ln}(CΔ/T)|}^{3}}$ fits our data. This form has earlier been suggested by a theory based on the dynamics of multioscillator chaotic islands. The finite-size effect can be $κ_N < κ_∞$ due to boundary resistance when the bulk conductivity is high (the weak disorder case), or $κ_N > κ_∞$ due to direct bath-to-bath coupling through bulk localized modes when the bulk is weakly conducting (the strong disorder case). We also present results on equilibrium dynamical correlation functions and on the role of chaos on transport properties. Finally, we explore the differences in the growth and propagation of chaos in the weak and strong chaos regimes by studying the classical version of the out-of-time-ordered commutator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Linear scaling pseudo Fermi-operator expansion for fractional occupation

Recursive Fermi-operator expansion methods for the calculation of the idempotent density matrix are valid only at zero electronic temperature with integer occupation numbers. We show how such methods can be modified to include fractional occupation numbers of an approximate or pseudo Fermi-Dirac distribution and how the corresponding entropy term of the free energy is calculated. The proposed methodology is demonstrated and evaluated for different electronic structure methods including density functional tight-binding theory, Kohn-Sham density functional theory using numerical orbitals, and quantum chemistry Hartree-Fock theory using Gaussian basis functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Phenomenology in minimal theory of massive gravity

We investigate the minimal theory of massive gravity (MTMG) recently introduced. After reviewing the original construction based on its Hamiltonian in the vielbein formalism, we reformulate it in terms of its Lagrangian in both the vielbein and the metric formalisms. It then becomes obvious that, unlike previous attempts in the literature of Lorentz-violating massive gravity, not only the potential but also the kinetic structure of the action is modified from the de Rham-Gabadadze-Tolley (dRGT) massive gravity theory. We confirm that the number of physical degrees of freedom in MTMG is two at fully nonlinear level. This proves the absence of various possible pathologies such as superluminality, acausality and strong coupling. Afterwards, we discuss the phenomenology of MTMG in the presence of a dust fluid. We find that on a flat homogeneous and isotropic background we have two branches. One of them (self-accelerating branch) naturally leads to acceleration without the genuine cosmological constant or dark energy. For this branch both the scalar and the vector modes behave exactly as in general relativity (GR). The phenomenology of this branch differs from GR in the tensor modes sector, as the tensor modes acquire a non-zero mass. Hence, MTMG serves as a stable nonlinear completion of the self-accelerating cosmological solution found originally in dRGT theory. The other branch (normal branch) has a dynamics which depends on the time-dependent fiducial metric. For the normal branch, the scalar mode sector, even though as in GR only one scalar mode is present (due to the dust fluid), differs from the one in GR, and, in general, structure formation will follow a different phenomenology. The tensor modes will be massive, whereas the vector modes, for both branches, will have the same phenomenology as in GR.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗