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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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DOE OSTI2018

Out-of-time-order operators and the butterfly effect

Out-of-time-order (OTO) operators have recently become popular diagnostics of quantum chaos in many-body systems. The usual way they are introduced is via a quantization of classical Lyapunov growth, which measures the divergence of classical trajectories in phase space due to the butterfly effect. However, it is not obvious how exactly they capture the sensitivity of a quantum system to its initial conditions beyond the classical limit. In this paper, we analyze sensitivity to initial conditions in the quantum regime by recasting OTO operators for many-body systems using various formulations of quantum mechanics. Notably, we utilize the Wigner phase space formulation to derive an ħ-expansion of the OTO operator for spatial degrees of freedom, and a large spin 1∕s-expansion for spin degrees of freedom. We find in each case that the leading term is the Lyapunov growth for the classical limit of the system and argue that quantum corrections become dominant at around the scrambling time, which is also when we expect the OTO operator to saturate. We also express the OTO operator in terms of propagators and see from a different point of view how it is a quantum generalization of the divergence of classical trajectories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Integrable coupled Liénard-type systems with balanced loss and gain

A Hamiltonian formulation of generic many-particle systems with space-dependent balanced loss and gain coefficients is presented. It is shown that the balancing of loss and gain necessarily occurs in a pair-wise fashion. Further, using a suitable choice of co-ordinates, the Hamiltonian can always be reformulated as a many-particle system in the background of a pseudo-Euclidean metric and subjected to an analogous inhomogeneous magnetic field with a functional form that is identical with space-dependent loss/gain co-efficient. The resulting equations of motion from the Hamiltonian are a system of coupled Liénard-type differential equations. Partially integrable systems are obtained for two distinct cases, namely, systems with (i) translational symmetry or (ii) rotational invariance in a pseudo-Euclidean space. A total number of m+1 integrals of motion are constructed for a system of 2m particles, which are in involution, implying that two-particle systems are completely integrable. A few exact solutions for both the cases are presented for specific choices of the potential and space-dependent gain/loss co-efficients, which include periodic stable solutions. Quantization of the system is discussed with the construction of the integrals of motion for specific choices of the potential and gain–loss coefficients. A few quasi-exactly solvable models admitting bound states in appropriate Stoke wedges are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Integer-squared laws for global vortices in the Born–Infeld wave equations

A series of quantization identities are established for static vortex solutions governed by the Born–Infeld type actions. These identities are of a universal nature which are indifferent to the details of the models and provide refined descriptions of divergent energetic quantities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Magnetized orbifolds and localized flux

Magnetized orbifolds play an important role in compactifications of string theories and higher-dimensional field theories to four dimensions. Magnetic flux leads to chiral fermions, it can be a source of supersymmetry breaking and it is an important ingredient of moduli stabilization. Flux quantization on orbifolds is subtle due to the orbifold singularities. Generically, Wilson line integrals around these singularities are non-trivial, which can be interpreted as localized flux. As a consequence, flux densities on orbifolds can take the same values as on tori. We determine the transition functions for the flux vector bundle on the orbifold T 2 /Z 2 and the related twisted boundary conditions of zero-mode wave functions. We also construct “untwisted” zero-mode functions that are obtained for singular vector fields related to the Green’s function on a torus, and we discuss the connection between zeros of the wave functions and localized flux. Twisted and untwisted zero-mode functions are related by a singular gauge transformation.

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 OSTI2021

Algebraic Structures in the Coupling of Gravity to Gauge Theories

Highlights: • Geometric foundation for Quantum General Relativity coupled to Quantum Electrodynamics. • Rigorous introduction to Hopf algebraic renormalization. • Appropriate modifications in case renormalization Hopf algebra is ill-defined. • Generalization of Furry’s Theorem to include gravitons and ghosts. • Discussion of obstructions to multiplicative renormalization. This article is an extension of the author’s second master thesis, Prinz (2017). It aims to introduce to the theory of perturbatively quantized General Relativity coupled to Spinor Electrodynamics, provide the results thereof and set the notation to serve as a starting point for further research in this direction. It includes the differential geometric and Hopf algebraic background, as well as the corresponding Lagrange density and some renormalization theory. Then, a particular problem in the renormalization of Quantum General Relativity coupled to Quantum Electrodynamics is addressed and solved by a generalization of Furry’s Theorem. Next, the restricted combinatorial Green’s functions for all two-loop propagators and all one-loop divergent subgraphs thereof are presented. Finally, relations between these one-loop restricted combinatorial Green’s functions necessary for multiplicative renormalization are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Quasinormal modes for non-minimally coupled scalar fields in regular black hole spacetimes: Grey-body factors, area spectrum and shadow radius

Black hole perturbation theory is a useful approach to study interactions between black holes and fundamental fields. A particular class of black hole solutions arising out of modification of Einstein’s general theory of relativity are regular black holes (RBHs) which can be constructed using a nonlinear electrodynamic Lagrangian. Because of their importance, we are interested in studying the behavior of three kinds of such RBHs under perturbations generated by an external field. Indeed, we investigate the quasinormal modes (QNMs) of a massive scalar field propagating near the RBHs which is non-minimally coupled to the Ricci scalar-tensor of background geometry. We will attempt to find the low-lying quasinormal frequencies of the perturbations by using WKB approximation. We shall also study the relationship between the QNMs and some characteristic properties of black holes such as grey-body factors, area quantization, and shadow radius.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Uranium Oxide Synthetic Pathway Discernment through Unsupervised Morphological Analysis

We present a novel unsupervised machine learning method for quantitative representation of scanning electron micrographs and its applications and performance for nuclear forensic analysis of uranium ore concentrates. The method uses a vector quantizing variational autoencoder followed by a histogram operation to encode a micrograph into a single dimensional representation, called the latent vector. The method requires no extant labeling of the data and can be applied over large datasets of micrographs with minimal human interaction. The representations generated are broadly descriptive of each micrograph and the microstructure of the material imaged. In the case of uranium ore concentrate analysis, the representations were amenable to processing reagent and ore concentrate species classification with accuracy of 81:8%, which is competitive with state-of-the-art supervised networks. The representations were also used to classify previously unseen processing routes, were able to classify imaging parameters such as magnification (to 76:0% accuracy), were able to classify fine grained process parameters such as calcining temperature (to 74:4% accuracy), and their informatic properties indicate that they are generally descriptive of the image represented. This method can be applied across microstructure analysis fields to perform quantitative analysis without the need for labor intensive and possibly biased human analysis.

Scanning Electron Microscopy, Vector Quantizing Va↗
DOE OSTI2018

The role of hydrothermal conditions in determining 1D TiO2 nanomaterials bandgap energies and crystal phases

Highlights: • Application of hydrothermal method for 1D TiO2 synthesis. • Varying hydrothermal synthesis conditions on 1D TiO2 crystal phase, size and SSA. • Effects on crystal phase, size and SSA on bandgap. - Abstract: One-dimensional TiO{sub 2} nanostructure synthesized using a hydrothermal method showed significant differences in the bandgap energies and crystal phase properties under different synthesis conditions. The objectives of this study were to evaluate the effect of the hydrothermal reaction conditions on the bandgap energy and to optimize the reaction conditions using a 3-factor 3-level Box Behnken design. The factors investigated include temperature, NaOH concentration and TiO{sub 2} concentration (BBD). A quadratic response surface model predicted optimum conditions for the maximum and minimum bandgap energy. The BBD analysis and other statistical tools provided evidence showing the temperature and NaOH concentration significantly affected the 1D TiO{sub 2} bandgap energy. Pure anatase was associated with a higher bandgap energy, whereas the biphasic anatase-rutile and anatase-TiO{sub 2}-B phases were linked with decreasing the bandgap energy. In addition, the crystal size and specific surface area (SSA) impact on the bandgap energy was due to the size quantization effect.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

A survey of techniques for optimizing transformer inference

Recent years have seen a phenomenal rise in the performance and applications of transformer neural networks. The family of transformer networks, including Bidirectional Encoder Representations from Transformer (BERT), Generative Pretrained Transformer (GPT) and Vision Transformer (ViT), have shown their effectiveness across Natural Language Processing (NLP) and Computer Vision (CV) domains. Transformer-based networks such as ChatGPT have impacted the lives of common men. However, the quest for high predictive performance has led to an exponential increase in transformers' memory and compute footprint. Researchers have proposed techniques to optimize transformer inference at all levels of abstraction. Further, this paper presents a comprehensive survey of techniques for optimizing the inference phase of transformer networks. We survey techniques such as knowledge distillation, pruning, quantization, neural architecture search and lightweight network design at the algorithmic level. We further review hardware-level optimization techniques and the design of novel hardware accelerators for transformers. We summarize the quantitative results on the number of parameters/FLOPs and the accuracy of several models/techniques to showcase the tradeoff exercised by them. We also outline future directions in this rapidly evolving field of research. We believe that this survey will educate both novice and seasoned researchers and also spark a plethora of research efforts in this field.

97 MATHEMATICS AND COMPUTING↗
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↗
DOE OSTI2013

Quantum-mechanical calculation of carrier distribution in MOS accumulation and strong inversion layers

We derive a statistical physics model of two-dimensional electron gas (2DEG) and propose an accurate approximation method for calculating the quantum-mechanical effects of metal-oxide-semiconductor (MOS) structure in accumulation and strong inversion regions. We use an exponential surface potential approximation in solving the quantization energy levels and derive the function of density of states in 2D to 3D transition region by applying uncertainty principle and Schrödinger equation in k-space. The simulation results show that our approximation method and theory of density of states solve the two major problems of previous researches: the non-negligible error caused by the linear potential approximation and the inconsistency of density of states and carrier distribution in 2D to 3D transition region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

A first look at Weyl anomalies in shape dynamics

One of the more popular objections towards shape dynamics is the suspicion that anomalies in the spatial Weyl symmetry will arise upon quantization. The purpose of this short paper is to establish the tools required for an investigation of the sort of anomalies that can possibly arise. The first step is to adapt to our setting Barnich and Henneaux's formulation of gauge cohomology in the Hamiltonian setting, which serve to decompose the anomaly into a spatial component and time component. The spatial part of the anomaly, i.e., the anomaly in the symmetry algebra itself ([Ω, Ω] ∝ ℏ instead of vanishing) is given by a projection of the second ghost cohomology of the Hamiltonian BRST differential associated to Ω, modulo spatial derivatives. The temporal part, [Ω, H] ∝ ℏ is given by a different projection of the first ghost cohomology and an extra piece arising from a solution to a functional differential equation. Assuming locality of the gauge cohomology groups involved, this part is always local. Assuming locality for the gauge cohomology groups, using Barnich and Henneaux's results, the classification of Weyl cohomology for higher ghost numbers performed by Boulanger, and following the descent equations, we find a complete characterizations of anomalies in 3+1 dimensions. The spatial part of the anomaly and the first component of the temporal anomaly are always local given these assumptions even in shape dynamics. The part emerging from the solution of the functional differential equations explicitly involves the shape dynamics Hamiltonian, and thus might be non-local. If one restricts this extra piece of the temporal anomaly to be also local, then overall no Weyl anomalies, either temporal or spatial, emerge in the 3+1 case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Boundary driven open quantum many-body systems

In this lecture course I outline a simple paradigm of non-eqjuilibrium quantum statistical physics, namely we shall study quantum lattice systems with local, Hamiltonian (conservative) interactions which are coupled to the environment via incoherent processes only at the system's boundaries. This is arguably the simplest nontrivial context where one can study far from equilibrium steady states and their transport properties. We shall formulate the problem in terms of a many-body Markovian master equation (the so-called Lindblad equation, and some of its extensions, e.g. the Redfield eqaution). The lecture course consists of two main parts: Firstly, and most extensively we shall present canonical Liouville-space many-body formalism, the so-called 'third quantization' and show how it can be implemented to solve bi-linear open many-particle problems, the key peradigmatic examples being the XY spin 1/2 chains or quasi-free bosonic (or harmonic) chains. Secondly, we shall outline several recent approaches on how to approach exactly solvable open quantum interacting many-body problems, such as anisotropic Heisenberg ((XXZ) spin chain or fermionic Hubbard chain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

High-frequency characterization of thermionic charge transport in silicon-on-insulator nanowire transistors

We report on DC and microwave electrical transport measurements in silicon-on-insulator nano-transistors at low and room temperature. At low source-drain voltage, the DC current and radio frequency response show signs of conductance quantization. We attribute this to Coulomb blockade resulting from barriers formed at the spacer-gate interfaces. We show that at high bias transport occurs thermionically over the highest barrier: Transconductance traces obtained from microwave scattering-parameter measurements at liquid helium and room temperature are accurately fitted by a thermionic model. From the fits we deduce the ratio of gate capacitance and quantum capacitance, as well as the electron temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A quasi-classical mapping approach to vibrationally coupled electron transport in molecular junctions

We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [B. Li and W. H. Miller, J. Chem. Phys. 137, 154107 (2012)]. To properly describe vibrational quantum effects in the transport characteristics, we introduce a simple transformation rewriting the Hamiltonian in terms of occupation numbers and use a binning function to facilitate quantization. The approach provides accurate results for the nonequilibrium Holstein model for a range of bias voltages, vibrational frequencies, and temperatures. It also captures the hallmarks of vibrational quantum effects apparent in step-like structure in the current-voltage characteristics at low temperatures as well as the phenomenon of Franck-Condon blockade.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Hermite polynomials and quasi-classical asymptotics

We study an unorthodox variant of the Berezin-Toeplitz type of quantization scheme, on a reproducing kernel Hilbert space generated by the real Hermite polynomials and work out the associated quasi-classical asymptotics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Dynamic polarization of carbon nano-structures by charged particles

A brief review is presented of several models used to describe dynamic polarization of carbon nanostructures by charged particles moving in a broad range of incident velocities. For low-energy excitations of graphene we use the polarization function for its π electron bands in the Dirac cone approximations within a dielectric response approach that includes the transverse optical phonons in a polar substrate. For high-energy excitations by fast electrons we use a two-dimensional hydrodynamic model for the π and σ electron systems in the sp{sup 2} bonded carbon with various geometrical shapes. In particular, we use second quantization of the hydrodynamic model to show that large numbers of plasmons may be excited by moderately fast electrons in a C{sub 60} molecule. Results of the theoretical modeling are compared with several experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗