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DOE OSTI2020

Incommensurate Spin Fluctuations in the Spin-Triplet Superconductor Candidate UTe 2

Spin-triplet superconductors are of extensive current interest because they can host topological state and Majorana fermions important for quantum computation. The uranium-based heavy-fermion superconductor UTe 2 has been argued as a spin-triplet superconductor similar to UGe2, URhGe, and UCoGe, where the superconducting phase is near (or coexists with) a ferromagnetic (FM) instability and spin-triplet electron pairing is driven by FM spin fluctuations. Here we use neutron scattering to show that, although UTe 2 exhibits no static magnetic order down to 0.3 K, its magnetism in the [0,K,L] plane is dominated by incommensurate spin fluctuations near an antiferromagnetic ordering wave vector and extends to at least 2.6 meV. We are able to understand the dominant incommensurate spin fluctuations of UTe 2 in terms of its electronic structure calculated using a combined density-functional and dynamic mean-field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Spin-flip configuration interaction singles with exact spin-projection: Theory and applications to strongly correlated systems

Spin-flip approaches capture static correlation with the same computational scaling as the ordinary single reference methods. Here, we extend spin-flip configuration interaction singles (SFCIS) by projecting out intrinsic spin-contamination to make it spin-complete, rather than by explicitly complementing it with spin-coupled configurations. We give a general formalism of spin-projection for SFCIS, applicable to any spin states. The proposed method is viewed as a natural unification of SFCIS and spin-projected CIS to achieve a better qualitative accuracy at a low computational cost. While our wave function ansatz is more compact than previously proposed spin-complete SF approaches, it successfully offers more general static correlation beyond biradicals without sacrificing good quantum numbers. It is also shown that our method is invariant with respect to open-shell orbital rotations, due to the uniqueness of spin-projection. We will report benchmark calculations to demonstrate its qualitative performance on strongly correlated systems, including conical intersections that appear both in ground-excited and excited-excited degeneracies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Are LIGO's black holes made from smaller black holes?

One proposed formation channel for stellar mass black holes (BHs) is through hierarchical mergers of smaller BHs. Repeated mergers between comparable mass BHs leave an imprint on the spin of the resulting BH since the final BH spin is largely determined by the orbital angular momentum of the binary. We find that for stellar mass BHs forming hierarchically the distribution of spin magnitudes is universal, with a peak at a∼0.7 and little support below a∼0.5. We show that the spin distribution is robust against changes to the mass ratio of the merging binaries, the initial spin distribution of the first generation of BHs, and the number of merger generations. While we assume an isotropic distribution of initial spin directions, spins that are preferentially aligned or antialigned do not qualitatively change our results. We also consider a “cluster catastrophe” model for BH formation in which we allow for mergers of arbitrary mass ratios and show that this scenario predicts a unique spin distribution that is similar to the universal distribution derived for major majors. We explore the ability of spin measurements from ground-based gravitational-wave (GW) detectors to constrain hierarchical merger scenarios. We apply a hierarchical Bayesian mixture model to mock GW data and argue that the fraction of BHs that formed through hierarchical mergers will be constrained with O(100) LIGO binary black hole detections, while with O(10) detections we could falsify a model in which all component BHs form hierarchically.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due to the multi-configurational and spin-mixed nature of the many-electron wave function. Here, the restricted active space self-consistent field method including spin-orbit coupling is used to cope with this challenge and to calculate valence- and core-level photoelectron spectra. The intensities are estimated within the frameworks of the Dyson orbital formalism and the sudden approximation. Thereby, we utilize an efficient computational algorithm that is based on a biorthonormal basis transformation. The approach is applied to the valence photoionization of the gas phase water molecule and to the core ionization spectrum of the [Fe(H{sub 2}O){sub 6}]{sup 2+} complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approximation demonstrates distinct deviations from experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A geometric theory of waves and its applications to plasma physics.

Waves play an essential role in many aspects of plasma dynamics. For example, they are indispensable in plasma manipulation and diagnostics. Although the physics of waves is well understood in the context of relatively simple problems, difficulties arise when studying waves that propagate in inhomogeneous or nonlinear media. This thesis presents a new systematic wave theory based on phase-space variational principles. In this dissertation, waves are treated as geometric objects of a variational theory rather than formal solutions of specific PDEs. This approach simplifies calculations, highlights the underlying wave symmetries, and leads to improved modeling of wave dynamics. Specifically, this dissertation presents two important breakthroughs that were obtained in the general theory of waves. The first main contribution of the present dissertation is an extension of the theory of geometrical optics (GO) in order to include polarization effects. Even when diffraction is ignored, the GO ray equations are not entirely accurate. This occurs because GO treats wave rays as classical particles described by their position and momentum coordinates. However, vector waves have another degree of freedom, their polarization. As a result, wave rays can behave as particles with spin and show polarization dynamics, such as polarization precession and polarization-driven bending of ray trajectories. In this thesis, the theory of GO is reformulated as a first-principle Lagrangian wave theory that governs both mentioned polarization phenomena simultaneously. The theory was applied successfully to several systems of interest, such as relativistic spin-$1/2$ particles and radio-frequency waves propagating in magnetized plasmas. The second main contribution of this thesis is the development of a phase-space method to study basic properties of nonlinear wave--wave interactions. Specifically, a general theory is proposed that describes the ponderomotive refraction that a wave can experience when interacting with another wave. It is also shown that phase-space methods can be useful to study problems in the field of wave turbulence, such as the nonlinear interaction of high-frequency waves with large-scale structures. Overall, the results obtained can serve as a basis for future studies on more complex nonlinear wave--wave interactions, such as modulational instabilities in general wave ensembles or wave turbulence.

variational wave mechancis↗
DOE OSTI2025

Simulating Meson Scattering on Spin Quantum Simulators

Studying high-energy collisions of composite particles, such as hadrons and nuclei, is an outstanding goal for quantum simulators. However, preparation of hadronic wave packets has posed a significant challenge, due to the complexity of hadrons and the precise structure of wave packets. This has limited demonstrations of hadron scattering on quantum simulators to date. Observations of confinement and composite excitations in quantum spin systems have opened up the possibility to explore scattering dynamics in spin models. In this article, we develop two methods to create entangled spin states corresponding to wave packets of composite particles in analog quantum simulators of Ising spin Hamiltonians. One wave-packet preparation method uses the blockade effect enabled by beyond-nearest-neighbor Ising spin interactions. The other method utilizes a quantum-bus-mediated exchange, such as the native spin-phonon coupling in trapped-ion arrays. With a focus on trapped-ion simulators, we numerically benchmark both methods and show that high-fidelity wave packets can be achieved in near-term experiments. We numerically study scattering of wave packets for experimentally realizable parameters in the Ising model and find inelastic-scattering regimes, corresponding to particle production in the scattering event, with prominent and distinct experimental signals. Our proposal, therefore, demonstrates the potential of observing inelastic scattering in near-term quantum simulators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Spin-flavor oscillations of Dirac neutrinos described by relativistic quantum mechanics

Spin-flavor oscillations of Dirac neutrinos in matter and a magnetic field are studied using the method of relativistic quantum mechanics. Using the exact solution of the wave equation for a massive neutrino, taking into account external fields, the effective Hamiltonian governing neutrino spin-flavor oscillations is derived. Then the The consistency of our approach with the commonly used quantum mechanical method is demonstrated. The obtained correction to the usual effective Hamiltonian results in the appearance of the new resonance in neutrino oscillations. Applications to spin-flavor neutrino oscillations in an expanding envelope of a supernova are discussed. In particular, transitions between right-polarized electron neutrinos and additional sterile neutrinos are studied for realistic background matter and magnetic field distributions. The influence of other factors such as the longitudinal magnetic field, the matter polarization, and the non-standard contributions to the neutrino effective potential, is also analyzed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

THE FINAL SPIN FROM BINARY BLACK HOLES IN QUASI-CIRCULAR ORBITS

We revisit the problem of predicting the spin magnitude and direction of the black hole (BH) resulting from the merger of two BHs with arbitrary masses and spins inspiraling in quasi-circular orbits. We do this by analyzing a catalog of 619 recent numerical-relativity simulations collected from the literature and spanning a large variety of initial conditions. By combining information from the post-Newtonian approximation, the extreme mass-ratio limit, and perturbative calculations, we improve our previously proposed phenomenological formulae for the final remnant spin. In contrast with alternative suggestions in the literature, and in analogy with our previous expressions, the new formula is a simple algebraic function of the initial system parameters and is not restricted to binaries with spins aligned/anti-aligned with the orbital angular momentum but can be employed for fully generic binaries. The accuracy of the new expression is significantly improved, especially for almost extremal progenitor spins and for small mass ratios, yielding an rms error σ ≈ 0.002 for aligned/anti-aligned binaries and σ ≈ 0.006 for generic binaries. Our new formula is suitable for cosmological applications and can be employed robustly in the analysis of the gravitational waveforms from advanced interferometric detectors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Ab initio study of the RbSr electronic structure: Potential energy curves, transition dipole moments, and permanent electric dipole moments

Excited states and the ground state of the diatomic molecule RbSr were calculated by post Hartree-Fock molecular orbital theory up to 22 000 cm{sup −1}. We applied a multireference configuration interaction calculation based on multiconfigurational self-consistent field wave functions. Both methods made use of effective core potentials and core polarization potentials. Potential energy curves, transition dipole moments, and permanent electric dipole moments were determined for RbSr and could be compared with other recent calculations. We found a good agreement with experimental spectra, which have been obtained recently by helium nanodroplet isolation spectroscopy. For the lowest two asymptotes (Rb (5s {sup 2}S) + Sr (5s4d {sup 3}P°) and Rb (5p {sup 2}P°) + Sr (5s{sup 2} {sup 1}S)), which exhibit a significant spin-orbit coupling, we included relativistic effects by two approaches, one applying the Breit-Pauli Hamiltonian to the multireference configuration interaction wave functions, the other combining a spin-orbit Hamiltonian and multireference configuration interaction potential energy curves. Using the results for the relativistic potential energy curves that correspond to the Rb (5s {sup 2}S) + Sr (5s4d {sup 3}P°) asymptote, we have simulated dispersed fluorescence spectra as they were recently measured in our lab. The comparison with experimental data allows to benchmark both methods and demonstrate that spin-orbit coupling has to be included for the lowest states of RbSr.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

Learning Model Structural Uncertainty with Gaussian Processes

The advent of commercially available quantum computers has marked the beginning of quantum computing as a reality. Both quantum gate and annealing computers have been released by major computer hardware companies. In this work, the D-Wave 2XTM quantum annealing computer housed at the NASA Advanced Systems computational facility is investigated to accelerate Machine Learning (ML) for image registration. NASA collects large amounts of images over the globe remotely using space-based monitoring. Images of a fixed areas of the land surface are taken over time. Due to the orbit of the sensors, the viewing angles deviate slightly, and it is necessary to align or register the images precisely to create image time series over the land surface. Unaligned images can lead to substantial analysis errors. These time-series are then used in modeling Earth Systems models such as hydrological, weather, and carbon monitoring models. In this work, we consider the Moderate Resolution Image Spectrometer (MODIS) data collected by the NASA's terra satellite. Artificial Neural Networks (ANNs) is a natural fit for ML modelling of images. Several successes have been reported using machine learning related to image processing. We investigate the use of ML to register MODIS images. ANNs are investigated in combination with a Restricted Boltzmann Machines (RBM) as an auto-encoder. We will present results showing the accuracy and efficiency of this approach.The D-Wave 2XTM quantum annealer samples the ground-state wave-function of a spin-Ising systems with quadratic interactions between qubits and a Chimera connectivity. The system sits in a ~15 mK thermal bath. One can think of the system as being placed in the ground state initially and subject to thermal excitations governed by Boltzmann statistics. If this is assumed true, one can use the statistics from the D-Wave 2XTM to train RBMs. Generating statistics for training Boltzmann machines is an NP-hard problem and constitutes the largest compute cost. We investigate the use of the D-Wave 2XTM to accelerate the training of the RBMs in our ANNs and report on the results.

Kouatchou, Jules↗
DOE OSTI2017

Effect of electric field on the ratio between the rashba and dresselhaus parameters in III–V heterostructures

The size-quantized energy subbands and envelope wave functions for [001] quantum wells based on zinc-blende III–V semiconductors are numerically calculated using the eight-band Kane model and finite-difference discretization scheme in coordinate space. The effect of the quantum-well band parameters and external electric field oriented along the structure growth direction on the ratio between the Rashba and Dresselhaus spin–orbit coupling parameters is studied. It is demonstrated that at certain electric-field values the spin–orbit coupling parameters in GaAs/InGaAs structures can be equal, which ensures the condition for forming stable spin helices. In addition, it is established that the spin–orbit coupling linear in wave vector in symmetric GaAs/InGaAs wells can disappear under certain well widths and barrier chemical compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2015

MAGNETIC UNTWISTING IN SOLAR JETS THAT GO INTO THE OUTER CORONA IN POLAR CORONAL HOLES

We study 14 large solar jets observed in polar coronal holes. In EUV movies from the Solar Dynamics Observatory/Atmospheric Imaging Assembly (AIA), each jet appears similar to most X-ray jets and EUV jets that erupt in coronal holes; but each is exceptional in that it goes higher than most, so high that it is observed in the outer corona beyond 2.2 R{sub Sun} in images from the Solar and Heliospheric Observatory/Large Angle Spectroscopic Coronagraph (LASCO)/C2 coronagraph. From AIA He ii 304 Å movies and LASCO/C2 running-difference images of these high-reaching jets, we find: (1) the front of the jet transits the corona below 2.2 R{sub Sun} at a speed typically several times the sound speed; (2) each jet displays an exceptionally large amount of spin as it erupts; (3) in the outer corona, most of the jets display measureable swaying and bending of a few degrees in amplitude; in three jets the swaying is discernibly oscillatory with a period of order 1 hr. These characteristics suggest that the driver in these jets is a magnetic-untwisting wave that is basically a large-amplitude (i.e., nonlinear) torsional Alfvén wave that is put into the reconnected open field in the jet by interchange reconnection as the jet erupts. From the measured spinning and swaying, we estimate that the magnetic-untwisting wave loses most of its energy in the inner corona below 2.2 R{sub Sun}. We point out that the torsional waves observed in Type-II spicules might dissipate in the corona in the same way as the magnetic-untwisting waves in our big jets, and thereby power much of the coronal heating in coronal holes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Spin susceptibility, upper critical field, and disorder effect in $j = \frac{3}{2}$ superconductors with singlet–quintet mixing

Recently, a new pairing state with the mixing between the s-wave singlet channel and the isotropic d-wave quintet channel induced by centrosymmetric spin–orbit coupling has been theoretically proposed in the superconducting materials with $j = \frac{3}{2}$ electrons [J. Yu and C.-X. Liu, Phys. Rev. B 98, 104514 (2018)]. In this article, we derive the expressions of the zero-temperature spin susceptibility, the upper critical field close to the zero-field critical temperature T c , and the critical temperature with weak random non-magnetic disorders for the singlet–quintet mixed state based on the Luttinger model. Our study reveals the following features of the singlet–quintet mixing. (1) The zero-temperature spin susceptibility remains zero for the singlet–quintet mixed state if only the centrosymmetric spin–orbit coupling is taken into account and deviates from zero when the non-centrosymmetric spin–orbit coupling is introduced. (2) The singlet–quintet mixing can help enhance the upper critical field roughly because it can increase T c . (3) Although the quintet channel is generally suppressed by the non-magnetic disorder scattering, we find the strong mixing between singlet and quintet channels can help to stabilize the quintet channel. As a result, we still find a sizable quintet component mixed into the singlet channel in the presence of weak random non-magnetic disorders. Our work provides the guidance for future experiments on spin susceptibility and upper critical field of the singlet–quintet mixed superconducting states and illustrates the stability of the singlet–quintet mixing against the weak random non-magnetic disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Radial Spin Texture of the Weyl Fermions in Chiral Tellurium

Trigonal tellurium, a small-gap semiconductor with pronounced magneto-electric and magneto-optical responses, is among the simplest realizations of a chiral crystal. We have studied by spin- and angle-resolved photoelectron spectroscopy its unconventional electronic structure and unique spin texture. We identify Kramers-Weyl, composite, and accordionlike Weyl fermions, so far only predicted by theory, and show that the spin polarization is parallel to the wave vector along the lines in k space connecting high-symmetry points. Our results clarify the symmetries that enforce such spin texture in a chiral crystal, thus bringing new insight in the formation of a spin vectorial field more complex than the previously proposed hedgehog configuration. Our findings thus pave the way to a classification scheme for these exotic spin textures and their search in chiral crystals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

SPIN-PRECESSION: BREAKING THE BLACK HOLE-NEUTRON STAR DEGENERACY

Mergers of compact stellar remnants are prime targets for the LIGO/Virgo gravitational wave detectors. The gravitational wave signals from these merger events can be used to study the mass and spin distribution of stellar remnants, and provide information about black hole horizons and the material properties of neutron stars. However, it has been suggested that degeneracies in the way that the star's mass and spin are imprinted in the waveforms may make it impossible to distinguish between black holes and neutron stars. Here we show that the precession of the orbital plane due to spin-orbit coupling breaks the mass-spin degeneracy, and allows us to distinguish between standard neutron stars and alternative possibilities, such as black holes or exotic neutron stars with large masses and spins.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

On the motion of a quantum particle in the spinning cosmic string space–time

We analyze the energy spectrum and the wave function of a particle subjected to magnetic field in the spinning cosmic string space–time and investigate the influence of the spinning reference frame and topological defect on the system. To do this we solve Schrödinger equation in the spinning cosmic string background. In our work, instead of using an approximation in the calculations, we use the quasi-exact ansatz approach which gives the exact solutions for some primary levels. - Highlights: • Solving the Schrödinger equation in the spinning cosmic string space time. • Proposing a quasi-exact analytical solution to the general form of the corresponding equation. • Generalizing the previous works.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

One-dimensional Holstein model revisited

Here, we analyze the global ground-state (quantum) phase diagram of the one-dimensional spinful Holstein model at half filling as a function of the strength of the electron-phonon coupling (represented by the strength of the phonon-induced attraction, U) and the phonon frequency ω 0 . In addition to reanalyzing the various asymptotic regimes, we carry out density-matrix renormalization group simulations to correct previous inferences concerning the antiadiabatic (large ω 0 ) and strong-coupling (large U) regimes. There are two distinct phases—a fully gapped commensurate charge-density-wave phase and a spin-gapped Luther-Emery phase with a gapless charge mode—separated by a phase boundary, with a shape that reflects different microscopic physics in the weak- and strong-coupling limits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Simplifying the Quantum World: Demonstrations for Young Learners in an Informal Setting

A set of modules for the informal learning of quantum science was developed. They include (1) Waves and Bottling Light in Quantum Dots, (2) Quantization of Energy Levels, (3) Particle-Wave Duality, (4) Magnetism and Electron Spin, and (5) Quantum Entanglement. Their teaching objective is to clarify concepts in quantum science, and they have been presented together as part of an hour-long show to ∼250 adults and school-age children. The learning outcomes of the modules were assessed by pre- and postevent quizzes as well as interactive clicker questions. The results suggest effective learning of all of the assessed concepts. These modules are detailed in a way that makes them deployable, together or in part, in other formal or informal settings to support the dissemination of information about quantum science to the general public.

electron spin↗