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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 37 records · Page 2
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DOE OSTI2015

Electronic structures of [001]- and [111]-oriented InSb and GaSb free-standing nanowires

We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, tight-binding models, including spin-orbit interaction. The band structures and the wave functions of the nanowires are calculated by means of a Lanczos iteration algorithm. For the [001]-oriented InSb and GaSb nanowires, the systems with both square and rectangular cross sections are considered. Here, it is found that all the energy bands are doubly degenerate. Although the lowest conduction bands in these nanowires show good parabolic dispersions, the top valence bands show rich and complex structures. In particular, the topmost valence bands of the nanowires with a square cross section show a double maximum structure. In the nanowires with a rectangular cross section, this double maximum structure is suppressed, and the top valence bands gradually develop into parabolic bands as the aspect ratio of the cross section is increased. For the [111]-oriented InSb and GaSb nanowires, the systems with hexagonal cross sections are considered. It is found that all the bands at the Γ-point are again doubly degenerate. However, some of them will split into non-degenerate bands when the wave vector moves away from the Γ-point. Although the lowest conduction bands again show good parabolic dispersions, the topmost valence bands do not show the double maximum structure. Instead, they show a single maximum structure with its maximum at a wave vector slightly away from the Γ-point. The wave functions of the band states near the band gaps of the [001]- and [111]-oriented InSb and GaSb nanowires are also calculated and are presented in terms of probability distributions in the cross sections. It is found that although the probability distributions of the band states in the [001]-oriented nanowires with a rectangular cross section could be qualitatively described by one-band effective mass theory, the probability distributions of the band states in the [001]-oriented nanowires with a square cross section and the [111]-oriented nanowires with a hexagonal cross section show characteristic patterns with symmetries closely related to the irreducible representations of the relevant double point groups and, in general, go beyond the prediction of a simple one-band effective mass theory. We also investigate the effects of quantum confinement on the band structures of the [001]- and [111]-oriented InSb and GaSb nanowires and present an empirical formula for the description of quantization energies of the band edge states in the nanowires, which could be used to estimate the enhancement of the band gaps of the nanowires as a result of quantum confinement. The size dependencies of the electron and hole effective masses in these nanowires are also investigated and discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

A quantum Cherry theorem for perturbations of the plane rotator

We consider on L{sup 2}(T{sup 2}) the Schrödinger operator family L{sub ε}:ε∈R with domain and action defined as D(L{sub ε})=H{sup 2}(T{sup 2}), L{sub ε}u=−(1/2)ℏ{sup 2}(α{sub 1}∂{sub φ{sub 1}{sup 2}}+α{sub 2}∂{sub φ{sub 2}{sup 2}})u−iℏ(γ{sub 1}∂{sub φ{sub 1}}+γ{sub 2}∂{sub φ{sub 2}})u+εVu. Here ε∈R, α= (α{sub 1}, α{sub 2}), γ= (γ{sub 1}, γ{sub 2}) are vectors of complex non-real frequencies, and V a pseudodifferential operator of order zero. L{sub ε} represents the Weyl quantization of the Hamiltonian family L{sub ε}(ξ,x)=(1/2)(α{sub 1}ξ{sub 1}{sup 2}+α{sub 2}ξ{sub 2}{sup 2})+γ{sub 1}ξ{sub 1}+γ{sub 2}ξ{sub 2}+εV(ξ,x) defined on the phase space R{sup 2}×T{sup 2}, where V(ξ,x)∈C{sup 2}(R{sup 2}×T{sup 2};R). We prove the uniform convergence with respect to ℏ∈[0, 1] of the quantum normal form, which reduces to the classical one for ℏ= 0. This result simultaneously entails an exact quantization formula for the quantum spectrum as well as a convergence criterion for the classical Birkhoff normal form generalizing a well known theorem of Cherry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Completing Lorentz violating massive gravity at high energies

Theories with massive gravitons are interesting for a variety of physical applications, ranging from cosmological phenomena to holographic modeling of condensed matter systems. To date, they have been formulated as effective field theories with a cutoff proportional to a positive power of the graviton mass m{sub g} and much smaller than that of the massless theory (M{sub P} ≈ 10{sup 19} GeV in the case of general relativity). In this paper, we present an ultraviolet completion for massive gravity valid up to a high energy scale independent of the graviton mass. The construction is based on the existence of a preferred time foliation combined with spontaneous condensation of vector fields. The perturbations of these fields are massive and below their mass, the theory reduces to a model of Lorentz violating massive gravity. The latter theory possesses instantaneous modes whose consistent quantization we discuss in detail. We briefly study some modifications to gravitational phenomenology at low-energies. The homogeneous cosmological solutions are the same as in the standard cosmology. The gravitational potential of point sources agrees with the Newtonian one at distances small with respect to m{sub g}{sup −1}. Interestingly, it becomes repulsive at larger distances.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Generalized Kepler problems. I. Without magnetic charges

For each simple euclidean Jordan algebra V of rank {rho} and degree {delta}, we introduce a family of classical dynamic problems. These dynamical problems all share the characteristic features of the Kepler problem for planetary motions, such as the existence of Laplace-Runge-Lenz vector and hidden symmetry. After suitable quantizations, a family of quantum dynamic problems, parametrized by the nontrivial Wallach parameter {nu}, is obtained. Here, {nu} Element-Of W(V):={l_brace}k({delta}/2) Double-Vertical-Line k=1,...,({rho}-1){r_brace} Union (({rho}-1)({delta}/2),{infinity}) and was introduced by N. Wallach to parametrize the set of nontrivial scalar-type unitary lowest weight representations of the conformal group of V. For the quantum dynamic problem labelled by {nu}, the bound state spectra is -(1/2/(I+{nu}({rho}/2)){sup 2}), I= 0, 1, Horizontal-Ellipsis and its Hilbert space of bound states gives a new realization for the afore-mentioned representation labelled by {nu}. A few results in the literature about these representations become more explicit and more refined. The Lagrangian for a classical Kepler-type dynamic problem introduced here is still of the simple form: (1/2) parallel x parallel {sup 2}+(1/r). Here, x is the velocity of a unit-mass particle moving on the space consisting of V's semi-positive elements of a fixed rank, and r is the inner product of x with the identity element of V.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Conductance dips and spin precession in a nonuniform waveguide with spin–orbit coupling

An infinite waveguide with a nonuniformity, a segment of finite length with spin–orbit coupling, is considered in the case when the Rashba and Dresselhaus parameters are identical. Analytical expressions have been derived in the single-mode approximation for the conductance of the system for an arbitrary initial spin state. Based on numerical calculations with several size quantization modes, we have detected and described the conductance dips arising when the waves are localized in the nonuniformity due to the formation of an effective potential well in it. We show that allowance for the evanescent modes under carrier spin precession in an effective magnetic field does not lead to a change in the direction of the average spin vector at the output of the system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Coherent distributions for the rigid rotator

Coherent solutions of the classical Liouville equation for the rigid rotator are presented as positive phase-space distributions localized on the Lagrangian submanifolds of Hamilton-Jacobi theory. These solutions become Wigner-type quasiprobability distributions by a formal discretization of the left-invariant vector fields from their Fourier transform in angular momentum. The results are consistent with the usual quantization of the anisotropic rotator, but the expected value of the Hamiltonian contains a finite “zero point” energy term. It is shown that during the time when a quasiprobability distribution evolves according to the Liouville equation, the related quantum wave function should satisfy the time-dependent Schrödinger equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Gauge invariance of the helicity continuity equation

The derivation of the helicity continuity equation in electromagnetic theory is performed without specifying a gauge. In contrast with previous proposals, the form of this equation is shown to be gauge invariant without invoking a Helmholtz decomposition. The helicity and its flow, the latter associated with the spin in quantized fields, involve two sets of a vector and a scalar potential, where each set can independently undergo a gauge transformation. There are alternative definitions of the helicity and flow densities that arise from different grouping of terms in the continuity differential equation. The various definitions acquire an unambiguous meaning, depending on the gauge and the physical context. The helicity density, defined as ϱ{sub A{sub C}{sup (2)}} : =με(A·B-C·E) and flow density J{sub AC}{sup (2)} : =με(E-∇ϕ{sub A})×A+(B-∇ϕ{sub C})×C, include all the rotational content of the free fields regardless of the gauge. In free space, these quantities satisfy a gauge invariant conservation equation without gauge-fixing source terms. A further asset of the present formulation is that charge and current source terms can be readily incorporated. The helicity source terms are of the form μB·∫Jdt-μ∫Bdt·J. A helicity continuity equation in terms solely of transverse fields is derived in the Coulomb gauge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Wave functions and mass spectrum for a system of two relativistic spinor quarks coupled by a chromodynamical interaction

Exact solutions of relativistic quasipotential equations in the configuration representation were found for a system of two spin-1/2 quarks interacting via a Coulomb-like chromodynamical potential. Quantization conditions were found for the pseudoscalar, pseudovector, and vector cases. The present analysis was performed within the Hamiltonian formulation of quantum field theory via a transition to the relativistic configuration representation for the case of two relativistic spin-1/2 quarks of equal mass.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Photon topology

The topology of photons in vacuum is interesting because there are no photons with k = 0, creating a hole in momentum space. We show that while the set of all photons forms a trivial vector bundle $γ$ over this momentum space, the R and L photons form topologically nontrivial subbundles $γ±$ with first Chern numbers ∓2. In contrast, $γ$ has no linearly polarized subbundles, and there is no Chern number associated with linear polarizations. It is a known difficulty that the standard version of Wigner’s little group method produces singular representations of the Poincaré group for massless particles. By considering representations of the Poincaré group on vector bundles we obtain a version of Wigner’s little group method for massless particles which avoids these singularities. Here we show that any massless bundle representation of the Poincaré group can be canonically decomposed into irreducible bundle representations labeled by helicity, which in turn can be associated to smooth irreducible Hilbert space representations. This proves that the R and L photons are globally well defined as particles and that the photon wave function can be uniquely split into R and L components. This formalism offers a method of quantizing the electromagnetic field without invoking discontinuous polarization vectors as in the traditional scheme. We also demonstrate that the spin-Chern number of photons is not a purely topological quantity. Lastly, there has been an extended debate on whether photon angular momentum can be split into spin and orbital parts. Our work explains the precise issues that prevent this splitting. Photons do not admit a spin operator; instead, the angular momentum associated with photons’ internal degree of freedom is described by a helicity-induced subalgebra corresponding to the translational symmetry of $γ$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Cosmological perturbations in non-local higher-derivative gravity

We study cosmological perturbations in a non-local higher-derivative model of gravity introduced by Biswas, Mazumdar and Siegel. We extend previous work, which had focused on classical scalar perturbations around a cosine hyperbolic bounce solution, in three ways. First, we point out the existence of a Starobinsky solution in this model, which is more attractive from a phenomenological point of view (even though it has no bounce). Second, we study classical vector and tensor pertuxsxrbations. Third, we show how to quantize scalar and tensor perturbations in a de Sitter phase (for choices of parameters such that the model is ghost-free). Our results show that the model is well-behaved at this level, and are very similar to corresponding results in local f(R) models. In particular, for the Starobinsky solution of non-local higher-derivative gravity, we find the same tensor-to-scalar ratio as for the conventional Starobinsky model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Analytical study of bound states in graphene nanoribbons and carbon nanotubes: The variable phase method and the relativistic Levinson theorem

The problem of localized states in 1D systems with a relativistic spectrum, namely, graphene stripes and carbon nanotubes, is studied analytically. The bound state as a superposition of two chiral states is completely described by their relative phase, which is the foundation of the variable phase method (VPM) developed herein. Based on our VPM, we formulate and prove the relativistic Levinson theorem. The problem of bound states can be reduced to the analysis of closed trajectories of some vector field. Remarkably, the Levinson theorem appears as the Poincaré index theorem for these closed trajectories. The VPM equation is also reduced to the nonrelativistic and semiclassical limits. The limit of a small momentum p{sub y} of transverse quantization is applicable to an arbitrary integrable potential. In this case, a single confined mode is predicted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Emergence of wave equations from quantum geometry

We argue that classical geometry should be viewed as a special limit of noncommutative geometry in which aspects which are inter-constrained decouple and appear arbitrary in the classical limit. In particular, the wave equation is really a partial derivative in a unified extra-dimensional noncommutative geometry and arises out of the greater rigidity of the noncommutative world not visible in the classical limit. We provide an introduction to this 'wave operator' approach to noncommutative geometry as recently used[27] to quantize any static spacetime metric admitting a spatial conformal Killing vector field, and in particular to construct the quantum Schwarzschild black hole. We also give an introduction to our related result that every classical Riemannian manifold is a shadow of a slightly noncommutative one wherein the meaning of the classical Ricci tensor becomes very natural as the square of a generalised braiding.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Lion Cub: Minimizing Communication Overhead in Distributed Lion

Communication overhead is a key challenge in distributed deep learning, especially on slower Ethernet intercon nects, and given current hardware trends, communication is likely to become a major bottleneck. While gradient compression techniques have been explored for SGD and Adam, the Lion optimizer has the distinct advantage that its update vectors are the output of a sign operation, enabling straightforward quantization. However, simply compressing updates for communication and using techniques like majority voting fails to lead to end-to-end speedups due to inefficient communication algorithms and reduced convergence. We analyze three factors critical to distributed learning with Lion: optimizing communication methods, identifying effective quantization methods, and assessing the necessity of momentum synchronization. Our findings show that quantization techniques adapted to Lion and selective momentum synchronization can significantly reduce communication costs while maintaining convergence. We combine these into Lion Cub, which enables up to 5x speedups in end-to-end training compared to Lion. This highlights Lion’s potential as a communication-efficient solution for distributed training.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debye formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. As a result, this algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.

09 BIOMASS FUELS↗
DOE OSTI2014

Fierz bilinear formulation of the Maxwell–Dirac equations and symmetry reductions

We study the Maxwell–Dirac equations in a manifestly gauge invariant presentation using only the spinor bilinear scalar and pseudoscalar densities, and the vector and pseudovector currents, together with their quadratic Fierz relations. The internally produced vector potential is expressed via algebraic manipulation of the Dirac equation, as a rational function of the Fierz bilinears and first derivatives (valid on the support of the scalar density), which allows a gauge invariant vector potential to be defined. This leads to a Fierz bilinear formulation of the Maxwell tensor and of the Maxwell–Dirac equations, without any reference to gauge dependent quantities. We show how demanding invariance of tensor fields under the action of a fixed (but arbitrary) Lie subgroup of the Poincaré group leads to symmetry reduced equations. The procedure is illustrated, and the reduced equations worked out explicitly for standard spherical and cylindrical cases, which are coupled third order nonlinear PDEs. Spherical symmetry necessitates the existence of magnetic monopoles, which do not affect the coupled Maxwell–Dirac system due to magnetic terms cancelling. In this paper we do not take up numerical computations. As a demonstration of the power of our approach, we also work out the symmetry reduced equations for two distinct classes of dimension 4 one-parameter families of Poincaré subgroups, one splitting and one non-splitting. The splitting class yields no solutions, whereas for the non-splitting class we find a family of formal exact solutions in closed form. - Highlights: • Maxwell–Dirac equations derived in manifestly gauge invariant tensor form. • Invariant scalar and four vector fields for four Poincaré subgroups derived, including two unusual cases. • Symmetry reduction imposed on Maxwell–Dirac equations under example subgroups. • Magnetic monopole arises for spherically symmetric case, consistent with charge quantization condition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

The Coulomb problem on a 3-sphere and Heun polynomials

The paper studies the quantum mechanical Coulomb problem on a 3-sphere. We present a special parametrization of the ellipto-spheroidal coordinate system suitable for the separation of variables. After quantization we get the explicit form of the spectrum and present an algebraic equation for the eigenvalues of the Runge-Lentz vector. We also present the wave functions expressed via Heun polynomials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Quantitative relationship between polarization differences and the zone-averaged shift photocurrent

A relationship is derived between differences in electric polarization between bands and the “shift vector” that controls part of a material's bulk photocurrent, then demonstrated in several models. Electric polarization has a quantized gauge ambiguity and is normally observed at surfaces via the surface charge density, while shift current is a bulk property and is described by shift vector gauge invariant at each point in momentum space. They are connected because the same optical transitions that are described in shift currents pick out a relative gauge between valence and conduction bands. We also discuss subtleties arising when there are points at the Brillouin zone where optical transitions are absent. Finally, we conclude that two-dimensional materials with significant interband polarization differences should have high bulk photocurrent, meaning that the modern theory of polarization can be used as a straightforward way to search for bulk photovoltaic material candidates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Topological Nature of Optical Bound States in the Continuum

Optical bound states in the continuum (BICs) have recently been realized in photonic crystal slabs, where the disappearance of out-of-plane radiation turns leaky resonances into guided modes with infinite lifetimes. We show here that such BICs are vortex centers in the polarization directions of far-field radiation. They carry conserved and quantized topological charges, defined by the winding number of the polarization vectors, which ensure their robust existence and govern their generation, evolution, and annihilation. Our findings connect robust BICs in photonics to a wide range of topological physical phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗