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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersection

Coupled electron-nuclear dynamics, implemented using the Ehrenfest method, has been used to study charge migration with fixed nuclei, together with charge transfer when nuclei are allowed to move. Simulations were initiated at reference geometries of neutral benzene and 2-phenylethylamine (PEA), and at geometries close to potential energy surface crossings in the cations. Cationic eigenstates, and the so-called sudden approximation, involving removal of an electron from a correlated ground-state wavefunction for the neutral species, were used as initial conditions. Charge migration without coupled nuclear motion could be observed if the Ehrenfest simulation, using the sudden approximation, was started near a conical intersection where the states were both strongly coupled and quasi-degenerate. Further, the main features associated with charge migration were still recognizable when the nuclear motion was allowed to couple. In the benzene radical cation, starting from the reference neutral geometry with the sudden approximation, one could observe sub-femtosecond charge migration with a small amplitude, which results from weak interaction with higher electronic states. However, we were able to engineer large amplitude charge migration, with a period between 10 and 100 fs, corresponding to oscillation of the electronic structure between the quinoid and anti-quinoid cationic electronic configurations, by distorting the geometry along the derivative coupling vector from the D{sub 6h} Jahn-Teller crossing to lower symmetry where the states are not degenerate. When the nuclear motion becomes coupled, the period changes only slightly. In PEA, in an Ehrenfest trajectory starting from the D{sub 2} eigenstate and reference geometry, a partial charge transfer occurs after about 12 fs near the first crossing between D{sub 1}, D{sub 2} (N{sup +}-Phenyl, N-Phenyl{sup +}). If the Ehrenfest propagation is started near this point, using the sudden approximation without coupled nuclear motion, one observes an oscillation of the spin density – charge migration – between the N atom and the phenyl ring with a period of 4 fs. When the nuclear motion becomes coupled, this oscillation persists in a damped form, followed by an effective charge transfer after 30 fs.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Design of polarizers for a mega-watt long-pulse millimeter-wave transmission line on the large helical device

The polarizer is one of the critical components in a high-power millimeter-wave transmission line. It requires full and highly efficient coverage of any polarization states, high-power tolerance, and low-loss feature. Polarizers with rounded shape at the edge of the periodic groove surface are designed and fabricated by the machining process for a mega-watt long-pulse millimeter-wave transmission line of the electron cyclotron resonance heating system in the large helical device. The groove shape of λ/8- and λ/4-type polarizers for an 82.7 GHz transmission line is optimally designed in an integral method developed in the vector theories of diffraction gratings so that the efficiency to realize any polarization state can be maximized. The dependence of the polarization states on the combination of the two polarizer rotation angles (Φ{sub λ/8}, Φ{sub λ/4}) is examined experimentally in a low-power test with the newly developed polarization monitor. The results show that the measured polarization characteristics are in good agreement with the calculated ones.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Hazma meets HERWIG4DM: precision gamma-ray, neutrino, and positron spectra for light dark matter

Herein we present a new open-source package, Hazma 2, that computes accurate spectra relevant for indirect dark matter searches for photon, neutrino, and positron production from vector-mediated dark matter annihilation and for spin-one dark matter decay. The tool bridges across the regimes of validity of two state of the art codes: Hazma 1, which provides an accurate description below hadronic resonances up to center-of-mass energies around 250 MeV, and Herwig4DM, which is based on vector meson dominance and measured form factors, and accurate well into the few GeV range. The applicability of the combined code extends to approximately 1.5 GeV, above which the number of final state hadrons off of which we individually compute the photon, neutrino, and positron yield grows exceedingly rapidly. We provide example branching ratios, particle spectra and conservative observational constraints from existing gamma-ray data for the well-motivated cases of decaying dark photon dark matter and vector-mediated fermionic dark matter annihilation. Finally, we compare our results to other existing codes at the boundaries of their respective ranges of applicability. Hazma 2 is freely available on GitHub athttps://github.com/LoganAMorrison/Hazma.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

One-dimensional Rashba states with unconventional spin texture in Bi chains

Spin-polarized electrons confined in low-dimensional structures are of high interest for spintronics applications. Here, in this study, we investigate the electronic structure of an ordered array of Bi monomer and dimer chains on the Ag(110) surface. By means of spin-resolved photoemission spectroscopy, we find Rashba-Bychkov split bands crossing the Fermi level with one-dimensional constant energy contours. These bands are up-spin polarized for positive wave vectors and down-spin polarized for negative wave vectors, at variance with the Rashba-Bychkov model that predicts a pair of states with opposite spin in each half of the surface Brillouin zone. Density functional theory shows that spin-selective hybridization with the Ag bulk bands originates this unconventional spin texture.

1-dimensional spin chains↗
NASA NTRS2022

Deep Interacting Multiple Model Filtering

In this paper, a deep learning-based multiple model estimation framework is presented for the state estimation of hybrid dynamical systems from high dimensional observations such as camera images. A low dimensional vector which represents the measurement of the latent dynamical system and its corresponding variance are learned using a deep encoder neural network. An Interacting Multiple Model (IMM) filter is used to generate the latent state estimates and covariances using multiple dynamical models, which can be learned using backpropagation through time. The state estimates of the dynamical system and the corresponding covariance matrix are generated from the latent state estimates and covariance using a deep decoder neural network. The whole network is trained in an end-to-end manner using a loss function which minimizes the negative log-likelihood of the neural network parameters. Simulation results are presented using a 2D bouncing ball example and estimation error statistics are computed which demonstrates the accuracy and consistency of the estimation.

Ghananeel Rotithor↗
DOE OSTI2016

A 750 GeV messenger of dark conformal symmetry breaking

The tentative hints for a diphoton resonance at a mass of ~750 GeV from the ATLAS and CMS experiments at the LHC may be interpreted as first contact with a “dark” sector with a spontaneously broken conformal symmetry. The implied TeV scale of the dark sector may be motivated by the interaction strength required to accommodate a viable thermal relic dark matter (DM) candidate. We model the conformal dynamics using a Randall-Sundrum-type five-dimensional geometry whose IR boundary is identified with the dynamics of the composite dark sector, while the Standard Model (SM) matter content resides on the UV boundary, corresponding to “elementary” fields. We allow the gauge fields to reside in the five-dimensional bulk, which can be minimally chosen to be SU(3)c×U(1)Y. The “dark” radion is identified as the putative 750 GeV resonance. Heavy vectorlike fermions, often invoked to explain the diphoton excess, are not explicitly present in our model and are not predicted to appear in the spectrum of TeV scale states. Our minimal setup favors scalar DM of O(TeV) mass. A generic expectation in this scenario, suggested by DM considerations, is the appearance of vector bosons at ~ few TeV, corresponding to the gluon and hypercharge Kaluza-Klein (KK) modes that couple to UV boundary states with strengths that are suppressed uniformly compared to their SM values. Furthermore, our analysis suggests that these KK modes could be within the reach of the LHC in the coming years.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Possible bicollinear nematic state with monoclinic lattice distortions in iron telluride compounds

Here, iron telluride (FeTe) is known to display bicollinear magnetic order at low temperatures together with a monoclinic lattice distortion. Because the bicollinear order can involve two different wave vectors (π/2,π/2) and (π/2,–π/2), symmetry considerations allow for the possible stabilization of a nematic state with short-range bicollinear order coupled to monoclinic lattice distortions at a T S higher than the temperature T N where long-range bicollinear order fully develops. As a concrete example, the three-orbital spin-fermion model for iron telluride is studied with an additional coupling ˜λ 12 between the monoclinic lattice strain and an orbital-nematic order parameter with B 2 g symmetry. Monte Carlo simulations show that with increasing ˜λ 12 the first-order transition characteristic of FeTe splits and bicollinear nematicity is stabilized in a (narrow) temperature range. In this new regime, the lattice is monoclinically distorted and short-range spin and orbital order breaks rotational invariance. A discussion of possible realizations of this exotic state is provided.

36 MATERIALS SCIENCE↗
NASA NTRS2011

State-Based Implicit Coordination and Applications

In air traffic management, pairwise coordination is the ability to achieve separation requirements when conflicting aircraft simultaneously maneuver to solve a conflict. Resolution algorithms are implicitly coordinated if they provide coordinated resolution maneuvers to conflicting aircraft when only surveillance data, e.g., position and velocity vectors, is periodically broadcast by the aircraft. This paper proposes an abstract framework for reasoning about state-based implicit coordination. The framework consists of a formalized mathematical development that enables and simplifies the design and verification of implicitly coordinated state-based resolution algorithms. The use of the framework is illustrated with several examples of algorithms and formal proofs of their coordination properties. The work presented here supports the safety case for a distributed self-separation air traffic management concept where different aircraft may use different conflict resolution algorithms and be assured that separation will be maintained.

Narkawicz, Anthony J.↗
DOE OSTI2019

Dynamics of Qubits in the Field of Unipolar Pulses: Magnus Propagator, Generalized Area Theorem, and Motion on Groups

The problem of speeding up quantum computations through controlling the states of qubits by short large-amplitude unipolar pulses is discussed. A new method is proposed to describe the dynamics of qubits that is based on the Magnus representation for the evolution operator (propagator) of qubits, which allows one to find a solution to the quantum control problem outside the framework of perturbation theory. The evolution of the states of a multiqubit system is represented as a motion on a special unitary group SU(N), similar to the rotation of the Bloch vector on the group SU(2) in the case of a single qubit. As an example, unitary transformations of single-qubit states under different excitation modes are considered. A general formula is found that establishes a relation between the shape of a pulse and the result of its action, similar to the well-known “area theorem” for Rabi pulses. The effect of unipolar pulses on a two-qubit system is analyzed in detail. Two situations are considered: first, a symmetric configuration, when the parameters of qubits do not differ and are acted upon by the same magnetic field from a fluxon, and second, when the configuration of levels arises in which, for one of the qubits, a transition to the nearest level becomes possible under perturbation. The general case of two interacting qubits—a four-level system—is considered analytically. A direct numerical simulation of the dynamics of a multiqubit system is performed to estimate the accuracy of approximation, and fidelity is used as a criterion of accuracy of operations. It is shown that the expressions obtained for the propagator allow one to formulate conditions for the pulse parameters that are necessary to perform logical operations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The Negative Ion Photoelectron Spectrum of meta -Benzoquinone Radical Anion (MBQ •– ): A Joint Experimental and Computational Study

Negative ion photoelectron (NIPE) spectra of the radical anion of meta-benzoquinone (MBQ, m-OC6H4O) have been obtained at 20 K, using both 355 and 266 nm lasers for electron photodetachment. The spectra show well-resolved peaks and complex spectral patterns. The electron affinity of MBQ is determined from the first resolved peak to be 2.875 ±17 0.010 eV. Single-point, CASPT2/aug-cc-pVTZ//CASPT2/ aug-cc-pVDZ calculations predict accurately the positions of the 0-0 bands in the NIPE spectrum for formation of the four lowest electronic states of neutral MBQ from the 2A2 state of MBQ•-. In addition, the Franck-Condon factors that are computed from the CASPT2/aug-cc-pVDZ optimized geometries,vibrational frequencies, and normal mode vectors, successfully simulate the intensities and frequencies of the vibrational peaks in the NIPE spectrum that are associated with each of these electronic states. The successful simulation of the NIPE spectrum of MBQ•- allows the assignment of 3B2 as the ground state of MBQ, followed by the 1B2 and 1A1 electronic states, respectively 9.0 ± 0.2 and 16.6 ± 0.2 kcal/mol higher in energy than the triplet. These experimental energy differences are in good agreement with the calculated values of 9.7 and 15.7 kcal/mol. The relative energies of these two singlet states in MBQ confirm the previous prediction that their relative energies would be reversed from those in meta-benzoquinodimethane (MBQDM, m-CH2C6H4CH2).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Structural mode coupling in perovskite oxides using hypothesis-driven active learning

Abstract Finding the ground-state structure with minimum energy is paramount to designing any material. In ABO 3 -type perovskite oxides with Pnma symmetry, the lowest energy phase is driven by an inherent trilinear coupling between the two primary order parameters such as rotation and tilt with antiferroelectric displacement of the A-site cations as established via hybrid improper ferroelectric mechanism. Conventionally, finding the relevant mode coupling driving phase transition requires performing first-principles calculations which is computationally time-consuming as well as expensive. It involves following an intuitive iterative hit and trial method of (a) adding two or multiple mode vectors, followed by (b) evaluating which combination would lead to the ground-state energy. In this study, we show how a hypothesis-driven active learning framework can identify suitable mode couplings within the Landau free energy expansion with minimal information on amplitudes of modes for a series of double perovskite oxides with A-site layered, columnar and rocksalt ordering. This scheme is expected to be applicable universally for understanding atomistic mechanisms derived from various structural mode couplings behind functionalities, for e.g. polarization, magnetization and metal–insulator transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Hall effect in LaCrGe 3 at pressures up to 24 kbar and a 𝐻−𝑇 phase diagram of the pressure-induced magnetic phase

LaCrGe 3 is a metallic, itinerant ferromagnet with 𝑇 𝐶 ≈ 86K and an easy magnetic direction along its hexagonal 𝑐 axis. Here we present studies of the 𝐻 ∥ 𝑐 Hall effect in LaCrGe 3 at ambient pressure and under pressures up to 24 kbar. At ambient pressure the anomalous Hall conductivity in the ferromagnetic state reaches a large value of ∼520 Ω − 1 cm −1 . The overall data are consistent with the behavior expected for a ferromagnet with magnetic field applied along its easy axis. Measurements under pressure yield an 𝐻 = 0, 𝑃−𝑇 phase diagram consistent with earlier publications with 𝑇 𝐶 being suppressed with pressure and nonferromagnetic phases appearing for 𝑃 >15 kbar. The data suggest that the observed 𝑇 𝐶 suppression is due to the pressure-dependent exchange interactions rather than suppression of the size of the magnetic moment. Field-dependent Hall resistivity in the higher-pressure, nonferromagnetic state is consistent with the net moment being zero for 𝐻=0. In a finite field there is a sharp anomaly comparable to the one associated with a spin-flip metamagnetic transition. The 𝐻−𝑇 phase diagrams corresponding to a pressure-induced magnetic phase are constructed for several pressures. In conclusion, the Hall data suggest the possibility of the pressure-induced nonferromagnetic phase being a combination of multiple small regions of antiferromagnetic phases with different wave vectors.

Bud'ko, Sergey L. [Ames Laboratory, and Iowa State↗
NASA NTRS1982

Dielectric and permeability

Using the unabridged Maxwell equations (including vectors D, E and H) new effects in collisionless plasmas are uncovered. In a steady state, it is found that spatially varying energy density of the electric field (E perpendicular) orthogonal to B produces electric current leading, under certain conditions, to the relationship P perpendicular+B(2)/8 pi-epsilon E perpendicular(2)/8 pi = constant, where epsilon is the dielectric constant of the plasma for fields orthogonal to B. In steady state quasi-two-dimensional flows in plasmas, a general relationship between the components of electric field parallel and perpendicular to B is found. These effects are significant in goephysical and astrophysical plasmas. The general conditions for a steady state in collisionless plasma are deduced. With time variations in a plasma, slow compared to ion-gyroperiod, there is a general current, (j*), which includes the well-known polarisation current, given by J*=d/dt (ExM)+(PxB)xB B(-2) where M and P are the magnetization and polarization vectors respectively.

Cole, K. D.↗
NASA NTRS1997

Complexity of Kronecker Operations on Sparse Matrices with Applications to the Solution of Markov Models

We present a systematic discussion of algorithms to multiply a vector by a matrix expressed as the Kronecker product of sparse matrices, extending previous work in a unified notational framework. Then, we use our results to define new algorithms for the solution of large structured Markov models. In addition to a comprehensive overview of existing approaches, we give new results with respect to: (1) managing certain types of state-dependent behavior without incurring extra cost; (2) supporting both Jacobi-style and Gauss-Seidel-style methods by appropriate multiplication algorithms; (3) speeding up algorithms that consider probability vectors of size equal to the "actual" state space instead of the "potential" state space.

Buchholz, Peter↗
DOE OSTI2018

Longitudinal Current Induced by a Plane Electromagnetic Wave in a Single Atom

The change in the polarization state of the atomic response due to the appearence of the longitudinal component, which has been predicted in [A. Andreev, S. Stremoukhov, and O. Shoutova, Europhys. Lett. 120, 14003 (2017)], has been studied. The dependence of the vector properties of the atomic current induced in an atom with unit angular momentum in the ground state on the properties of a two-color laser field with orthogonally polarized components has been analyzed. It has been shown that the variation of the delay time between the frequency components of the laser field makes it possible to efficiently control the polarization of the components of the atomic response field. The effect of the mutual orientation of the electric component of the laser field and the angular momentum of the atom on the longitudinal component of the atomic current and on the polarization properties of the generated radiation has been demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

SEARCHING FOR MESONIC DARK MATTER WITH THE HEAVY PHOTON SEARCH EXPERIMENT

Several highly-sensitive astrophysical experiments over the past couple of decades have demonstrated that the current abundance of visible Standard Model matter cannot explain galactic rotation curves, the expansion history of the Universe, or the apparent warping of light in empty space. Instead, one finds strong agreement with this body of experimental results upon positing the existence of an invisible particulate field, dark matter. Namely, a cold, weakly interacting dark matter component can explain all these phenomena. A number of accelerator-based experiments have been developed to search for the weak couplings/interactions of these particles, many of them concentrating on particle models with masses of tens to thousands of GeV. A relatively new, well-motivated model is a dark sector coupled to the Standard Model via a dark photon. The current abundance of dark matter can be obtained if one assumes that dark matter is coupled to light by a MeV to GeV particle with a U(1) symmetry. The parameter space of these models remains largely unexplored because they are difficult to probe experimentally. In this thesis, I analyze data from the Heavy Photon Search (HPS) detector, whose two detector halves closely surround the electron beam, providing acceptance to far-forward boosted interactions. This forward acceptance to highly boosted particles yields unprecedented sensitivity to MeV-scale invariant masses. I exhaustively optimize the offline reconstruction of the HPS detector. Each reconstruction object, from Silicon Vertex Tracker hits to tracks, is studied to maximize acceptance of dark matter events. I then use the 2021 run data to search for one model of dark-photon-mediated matter, the Strongly Interacting Massive Particle (SIMP). SIMP models provide self-interacting dark matter candidates that can form bound states resembling dark mesons. HPS can detect SIMPs through the decay of a dark vector boson (either a dark ¿ or ¿) into e+e- pairs. I obtain exclusion contours for SIMPs using both an optimized cuts-based selection and a machine-learning-based selection, advancing our knowledge of the nature of dark matter.

O'Dwyer, Rory [Stanford Univ., CA (United States).↗
DOE OSTI2025

Observation of a Giant Goos-Hänchen Shift for Matter Waves

The Goos-Hänchen (GH) shift describes a phenomenon in which a specularly reflected beam is translated along the reflecting surface such that the incident and reflected rays no longer intersect at the surface. Using a neutron spin-echo technique and a specially designed magnetic multilayer mirror, we have measured the relative phase between the reflected up and down neutron spin states in total reflection. The relative GH shift calculated from this phase shows a strong resonant enhancement at a particular incident neutron wave vector, which is due to a waveguiding effect in one of the magnetic layers. Calculations based on the observed phase difference between the neutron states indicate a propagation distance along the waveguide layer of 0.65 mm for the spin-down state, which we identify with the magnitude of the giant GH shift. The existence of a physical GH shift is confirmed by the observation of neutron absorption in the waveguide layer. Here, we propose ways in which our experimental method may be exploited for neutron quantum-enhanced sensing of thin magnetic layers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗