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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

A Classical Field Theory Formulation for the Numerical Solution of Time Harmonic Electromagnetic Fields

Finite element representations of Maxwell's equations pose unusual challenges inherent to the variational representation of the “curl-curl” equation for the fields. We present a variational formulation which solves for the four-potential instead, based on classical field theory. Borrowing from quantum electrodynamics, we modify the Lagrangian by adding an implicit gauge-fixing term. This reformulation explicitly accounts for Gauss’ law through the coupling between $\phi$ and $\rho$ , and enables the use of nodal basis functions instead of edge elements for time-harmonic problems. Here, we demonstrate how this formulation, adhering to the deeper underlying symmetries of the four-dimensional covariant field description, provides a highly general, robust numerical framework.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Hybrid Quantum-Classical Neural Networks

Deep learning is one of the most successful and far-reaching strategies used in machine learning today. However, the scale and utility of neural networks is still greatly limited by the current hardware used to train them. These concerns have become increasingly pressing as conventional computers are soon expected to approach the physical limitations that will slow their performance improvements in the near future. For these reasons, scientists have begun to explore alternative computing platforms, like quantum computers, for training neural networks. In recent years, variational quantum circuits have emerged as one of the most successful approaches to quantum deep learning on noisy intermediate scale quantum devices. We propose a hybrid quantum-classical neural network architecture where each neuron is a variational quantum circuit. We empirically analyze the performance of this hybrid neural network on a series of binary classification data sets using a simulated IBM universal quantum computer and a state-of-the-art IBM universal quantum computer. On the simulated hardware, we observe that the hybrid neural network achieves around 10% higher classification accuracy and 20% better minimization of the cost function than an individual variational quantum circuit. On the quantum hardware, we observe that each model only performs well when the qubit and gate count is sufficiently small.

Arthur, Davis↗
DOE OSTI2025

Repositioning Quantum Cellular Automata for Dependable Quantum-Classical Systems

Quantum Cellular Automata (QCA) provides a structured model of distributed quantum computation with inherent locality and regularity properties that are suited to dependable execution. However, QCA remain largely absent from discussions on reproducibility, fault management, and orchestration in heterogeneous quantum-classical systems. We propose a dual-axis framework that situates QCA within both computation and physical realizability, revealing regions where robust, scalable, and hardware-constrained quantum dynamics may reside. By revisiting prior results through the lens of reproducibility and architecture resilience, we suggest that QCA offers a potential substrate for benchmarking and system-level co-design.

Stapleton, Nicholas [ORNL] (ORCID:0000000335305325↗
DOE OSTI2015

Large‐scale insertional mutagenesis of Chlamydomonas supports phylogenomic functional prediction of photosynthetic genes and analysis of classical acetate‐requiring mutants

Summary Chlamydomonas reinhardtii is a unicellular green alga that is a key model organism in the study of photosynthesis and oxidative stress. Here we describe the large‐scale generation of a population of insertional mutants that have been screened for phenotypes related to photosynthesis and the isolation of 459 flanking sequence tags from 439 mutants. Recent phylogenomic analysis has identified a core set of genes, named GreenCut2, that are conserved in green algae and plants. Many of these genes are likely to be central to the process of photosynthesis, and they are over‐represented by sixfold among the screened insertional mutants, with insertion events isolated in or adjacent to 68 of 597 GreenCut2 genes. This enrichment thus provides experimental support for functional assignments based on previous bioinformatic analysis. To illustrate one of the uses of the population, a candidate gene approach based on genome position of the flanking sequence of the insertional mutant CAL 027_01_20 was used to identify the molecular basis of the classical C. reinhardtii mutation ac17 . These mutations were shown to affect the gene PDH 2 , which encodes a subunit of the plastid pyruvate dehydrogenase complex. The mutants and associated flanking sequence data described here are publicly available to the research community, and they represent one of the largest phenotyped collections of algal insertional mutants to date.

Dent, Rachel M.↗
DOE OSTI2020

COM1 , a factor of alternative non‐homologous end joining, lagging behind the classic non‐homologous end joining pathway in rice somatic cells

SUMMARY The role of rice ( Oryza sativa ) COM1 in meiotic homologous recombination (HR) is well understood, but its part in somatic double‐stranded break (DSB) repair remains unclear. Here, we show that for rice plants COM1 conferred tolerance against DNA damage caused by the chemicals bleomycin and mitomycin C, while the COM1 mutation did not compromise HR efficiencies and HR factor (RAD51 and RAD51 paralogues) localization to irradiation‐induced DSBs. Similar retarded growth at the post‐germination stage was observed in the com1‐2 mre11 double mutant and the mre11 single mutant, while combined mutations in COM1 with the HR pathway gene ( RAD51C ) or classic non‐homologous end joining (NHEJ) pathway genes ( KU70 , KU80 , and LIG4 ) caused more phenotypic defects. In response to γ‐irradiation, COM1 was loaded normally onto DSBs in the ku70 mutant, but could not be properly loaded in the MRE11 RNAi plant and in the wortmannin‐treated wild‐type plant. Under non‐irradiated conditions, more DSB sites were occupied by factors (MRE11, COM1, and LIG4) than RAD51 paralogues (RAD51B, RAD51C, and XRCC3) in the nucleus of wild‐type; protein loading of COM1 and XRCC3 was increased in the ku70 mutant. Therefore, quite differently to its role for HR in meiocytes, rice COM1 specifically acts in an alternative NHEJ pathway in somatic cells, based on the Mre11–Rad50–Nbs1 (MRN) complex and facilitated by PI3K‐like kinases. NHEJ factors, not HR factors, preferentially load onto endogenous DSBs, with KU70 restricting DSB localization of COM1 and XRCC3 in plant somatic cells.

Xu, Zhan↗
DOE OSTI2020

Investigation of the relationship between classical and nonclassical ultrasound nonlinearity parameters and microstructural mechanisms in metals

This research studies two nonlinear ultrasound techniques: second harmonic generation and nonlinear resonant ultrasound spectroscopy, and the relationship to microstructural mechanisms in metals. The results show that there is a large change in both the classical, β, and nonclassical, α, ultrasound nonlinearity parameters in response to three specific microstructural mechanisms: precipitate growth in and along the grain boundaries, dislocations, and precipitate pinned dislocations. For example, both β and α increase with the growth of the precipitate radii (precipitate-pinned-dislocations). Additionally, both β and α increase when there is a growth of precipitates in and along the grain boundaries. As expected, β and α decrease when there is a removal of dislocations in the material. The relationship between β and α, and the microstructural mechanisms studied provide a quantitative understanding of the relationship between measured nonlinearity parameters and microstructural changes in metals, helping to demonstrate the possibility of using these two independent, but complementary, nonlinear ultrasound procedures to monitor microstructural damage.

Levy, Katherine Marie Scott↗
DOE OSTI2025

Beyond-classical computation in quantum simulation

Quantum computers hold the promise of solving certain problems that lie beyond the reach of conventional computers. However, establishing this capability, especially for impactful and meaningful problems, remains a central challenge. Here, we show that superconducting quantum annealing processors can rapidly generate samples in close agreement with solutions of the Schrödinger equation. We demonstrate area-law scaling of entanglement in the model quench dynamics of two-, three-, and infinite-dimensional spin glasses, supporting the observed stretched-exponential scaling of effort for matrix-product-state approaches. We show that several leading approximate methods based on tensor networks and neural networks cannot achieve the same accuracy as the quantum annealer within a reasonable time frame. Thus, quantum annealers can answer questions of practical importance that may remain out of reach for classical computation.

King, Andrew D. [D-Wave Quantum Inc., Burnaby, BC ↗
DOE OSTI2015

On the dynamics of a polaron in a classical chain with finite temperature

In today’s literature, polaron states in classical molecular chains are mostly calculated at zero temperature. It is assumed that the properties of these states change little if the temperature is different from zero but is much less than the characteristic energy equal to the depth of the polaron level. By numerical experiments, we demonstrate that the temperature decay of a polaron depends on the chain length. The longer the chain, the lower the critical temperature above which the charge is in a delocalized state, and, conversely, the shorter the chain, the higher the decay temperature of a polaron. The results of numerical experiments lead to a conclusion that, in an indefinitely long chain, polaron states decay at temperatures differing arbitrarily little from zero.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Classical gluon fields of relativistic color charges

The objective of the present study is to consider in more detail the exotic color-charge-glow effect discovered recently and to analyze its possible physical manifestations associated with the treatment of ensembles of color-charged particles at a classical level. The ways in which this effect may appear in arbitrary systems consisting of pointlike massive particles and admitting the partition into elementary configurations like color charges and color dipoles are studied. The possible influence of this effect on particle dynamics (in particular, on gluon distributions) is also examined. Particle collisions at a given impact parameters are considered for a natural regularization of emerging expressions. It is shown that, in the case of reasonable impact-parameter values, collisions may proceed in the electrodynamic mode, in which case the charge-glow contribution to field strengths is suppressed in relation to what we have in the electrodynamic picture. From an analysis of the color-echo situation, it follows that the above conclusion remains valid for more complicated particle configurations as well, since hard gluon fields may arise only owing to a direct collision rather than owing to any echo-like effects.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Quantum groups as generalized gauge symmetries in WZNW models. Part I. The classical model

Wess-Zumino-Novikov-Witten (WZNW) models over compact Lie groups G constitute the best studied class of (two dimensional, 2D) rational conformal field theories (RCFTs). A WZNW chiral state space is a finite direct sum of integrable representations of the corresponding affine (current) algebra, and the correlation functions of primary fields are monodromy invariant combinations of left times right sector conformal blocks solving the Knizhnik-Zamolodchikov equation. However, even in this very well understood case of 2D RCFT, the “internal” (gauge) symmetry that governs the ensuing fusion rules remains unclear. On the other hand, the canonical approach to the classical chiral WZNW theory developed by Faddeev, Alekseev, Shatashvili, Gawedzki and Falceto reveals its Poisson-Lie symmetry. After a covariant quantization, the latter gives rise to an associated quantum group symmetry which naturally requires an extension of the state space. This paper contains a review of earlier work on the subject with a special emphasis, in the case G = SU(n), on the emerging chiral “WZNW zero modes” which provide an adequate algebraic description of the internal symmetry structure of the model. Combining further left and right zero modes, one obtains a specific dynamical quantum group, the structure of its Fock representation resembling the axiomatic approach to gauge theories in which a “restricted” quantum group plays the role of a generalized gauge symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Defect of the well-known (classical) expression for the ionization rate in gas-discharge plasma and its modification

A critical analysis is given of the well-known expression for the electron-impact ionization rate constant α{sub i} of neutral atoms and ions, derived by linearization of the ionization cross section σ{sub i}(ε) as a function of the electron energy near the threshold I and containing the characteristic factor (I + 2kT). Using the classical Thomson expression for the ionization cross section, it is shown that in addition to the linear slope of σ{sub i}(ε), it is also necessary to take into account the large negative curvature of this function near the threshold. In this case, the second term in parentheses changes its sign, which means that the commonly used expression for α{sub i} (∼4kT/I) already at moderate values of the temperature (kT/I ∼ 0.1). The source of this error lies in a mathematical mistake in the original approach and is related to the incorrect choice of the sequential orders of terms small in the parameter kT/I. On the basis of a large amount of experimental data and considerations similar to the Gryzinski theory, a universal two-parameter modification of the Thomson formula (as well as the Bethe—Born formula) is proposed and a new simple expression for the ionization rate constant for arbitrary values of kT/I is derived.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

A Quasi-Classical Model of the Hubbard Gap in Lightly Compensated Semiconductors

A quasi-classical method for calculating the narrowing of the Hubbard gap between the A{sup 0} and A{sup +} acceptor bands in a hole semiconductor or the D{sup 0} and D{sup –} donor bands in an electron semiconductor is suggested. This narrowing gives rise to the phenomenon of a semiconductor transition from the insulator to metal state with an increase in doping level. The major (doping) impurity can be in one of three charge states (–1, 0, or +1), while the compensating impurity can be in states (+1) or (–1). The impurity distribution over the crystal is assumed to be random and the width of Hubbard bands (levels), to be much smaller than the gap between them. It is shown that narrowing of the Hubbard gap is due to the formation of electrically neutral acceptor (donor) states of the quasicontinuous band of allowed energies for holes (electrons) from excited states. This quasicontinuous band merges with the top of the valence band (v band) for acceptors or with the bottom of the conduction band (c band) for donors. In other words, the top of the v band for a p-type semiconductor or the bottom of the c band for an n-type semiconductor is shifted into the band gap. The value of this shift is determined by the maximum radius of the Bohr orbit of the excited state of an electrically neutral major impurity atom, which is no larger than half the average distance between nearest impurity atoms. As a result of the increasing dopant concentration, the both Hubbard energy levels become shallower and the gap between them narrows. Analytical formulas are derived to describe the thermally activated hopping transition of holes (electrons) between Hubbard bands. The calculated gap narrowing with increasing doping level, which manifests itself in a reduction in the activation energy ε{sub 2} is consistent with available experimental data for lightly compensated p-Si crystals doped with boron and n-Ge crystals doped with antimony.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Classical magnetoresistance of a two-component system induced by thermoelectric effects

Magnetotransport in a two-dimensional two-component system consisting of electrons and holes with the same concentrations is studied. Balance equations to describe charge carrier and heat transfer are derived from the classical kinetic equation. The charge-carrier density and temperature distributions and electric-current densities are calculated by solving the balance equations for a long strip sample. In a sufficiently high magnetic field, regions of increased and decreased charge-carrier density, temperature, and fluxes are formed near the sample edges. This leads to nontrivial positive magnetoresistance.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Quasi-Classical Model of the Static Electrical Conductivity of Heavily Doped Degenerate Semiconductors at Low Temperatures

Germanium, silicon, gallium arsenide, and indium antimonide n-type crystals on the metal side of the insulator–metal transition (Mott transition) are considered. In the quasi-classical approximation, the static (direct current) electrical conductivity and the drift mobility of electrons of the c band, and electrostatic fluctuations of their potential energy and the mobility edge are calculated. It is considered that a single event of the elastic Coulomb scattering of a mobile electron occurs only in a spherical region of the crystal matrix with an impurity ion at the center. The results of calculations using the proposed formulas without using fitting parameters are numerically consistent with experimental data in a wide range of concentrations of hydrogenlike donors at their weak and moderate compensation by acceptors.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Differences in the Impurity Ionization in Quasi-Classically Strong Constant and Alternating Electric Fields in a Two-Dimensional Superlattice Based on Graphene

The coefficient of the absorption of an electromagnetic wave in a two-dimensional superlattice based on graphene, in the presence of a constant electric field for the case of quasi-classically strong electric fields is investigated. The anisotropy of the absorption coefficient is revealed at different orientations of the vector of the constant electric field and the vector of polarization of the alternating electric field. It is demonstrated that the slow increase in the absorption coefficient at low frequencies is caused by impurity absorption, and its faster increase at higher frequencies is determined by miniband-to-miniband transitions. These peculiar properties can be used for the development of radiation detectors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

The expressivity of classical and quantum neural networks on entanglement entropy

Abstract Analytically continuing the von Neumann entropy from Rényi entropies is a challenging task in quantum field theory. While then-th Rényi entropy can be computed using the replica method in the path integral representation of quantum field theory, the analytic continuation can only be achieved for some simple systems on a case-by-case basis. In this work, we propose a general framework to tackle this problem using classical and quantum neural networks with supervised learning. We begin by studying several examples with known von Neumann entropy, where the input data is generated by representing$${\text {Tr}}\rho _A^n$$ Tr ρ A n with a generating function. We adopt KerasTuner to determine the optimal network architecture and hyperparameters with limited data. In addition, we frame a similar problem in terms of quantum machine learning models, where the expressivity of the quantum models for the entanglement entropy as a partial Fourier series is established. Our proposed methods can accurately predict the von Neumann and Rényi entropies numerically, highlighting the potential of deep learning techniques for solving problems in quantum information theory.

Physics↗
DOE OSTI2021

Semi-classical approximation description of static properties of nuclei

In this report, we present recent development in semi-classical description of static properties of nuclei. By employing the Wigner transform, we derive simple semiclassical approximations for evaluating properties of nuclear system. We present results of calculations of static properties, using the energy density functional associated with Skyrme effective nucleon–nucleon interaction. In particular, we consider properties of the Wigner distribution function, line of beta stability, Coulomb and symmetry energies, deformation energies, equation of state, nuclear radii, and single-particle level density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Computational Estimation by Scientific Data Mining with Classical Methods to Automate Learning Strategies of Scientists

Experimental results are often plotted as 2-dimensional graphical plots (aka graphs) in scientific domains depicting dependent versus independent variables to aid visual analysis of processes. Repeatedly performing laboratory experiments consumes significant time and resources, motivating the need for computational estimation. The goals are to estimate the graph obtained in an experiment given its input conditions, and to estimate the conditions that would lead to a desired graph. Existing estimation approaches often do not meet accuracy and efficiency needs of targeted applications. We develop a computational estimation approach called AutoDomainMine that integrates clustering and classification over complex scientific data in a framework so as to automate classical learning methods of scientists. Knowledge discovered thereby from a database of existing experiments serves as the basis for estimation. Challenges include preserving domain semantics in clustering, finding matching strategies in classification, striking a good balance between elaboration and conciseness while displaying estimation results based on needs of targeted users, and deriving objective measures to capture subjective user interests. These and other challenges are addressed in this work. The AutoDomainMine approach is used to build a computational estimation system, rigorously evaluated with real data in Materials Science. Our evaluation confirms that AutoDomainMine provides desired accuracy and efficiency in computational estimation. It is extendable to other science and engineering domains as proved by adaptation of its sub-processes within fields such as Bioinformatics and Nanotechnology.

Computer Science↗