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At least 91 records · Page 5

Towards large-scale quantum optimization solvers with few qubits

Quantum computers hold the promise of more efficient combinatorial optimization solvers, which could be game-changing for a broad range of applications. However, a bottleneck for materializing such advantages is that, in order to challenge classical algorithms in practice, mainstream approaches require a number of qubits prohibitively large for near-term hardware. Here we introduce a variational solver for MaxCut problems over $m={{\mathcal{O}}}({n}^{k})$ binary variables using only n qubits, with tunable k > 1. The number of parameters and circuit depth display mild linear and sublinear scalings in m , respectively. Moreover, we analytically prove that the specific qubit-efficient encoding brings in a super-polynomial mitigation of barren plateaus as a built-in feature. Altogether, this leads to high quantum-solver performances. For instance, for m = 7000, numerical simulations produce solutions competitive in quality with state-of-the-art classical solvers. In turn, for m = 2000, experiments with n = 17 trapped-ion qubits feature MaxCut approximation ratios estimated to be beyond the hardness threshold 0.941. Our findings offer an interesting heuristics for quantum-inspired solvers as well as a promising route towards solving commercially-relevant problems on near-term quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

An Ab Initio Molecular Dynamics Study of Key Thermodynamic Input Parameters for Computer Simulation of U-6Nb Solidification

The key to metallic fuel development is the fabrication of uranium metal and alloys into fuel forms. U-Nb alloys are one of the best candidates for a metallic fuel alloy with high-temperature strength sufficient to support the core, acceptable nuclear properties, good fabricability, and compatibility with usable coolant media. Melt processing has been a key component of the metallic fuel cycle, and process models require thermophysical parameters at elevated temperatures, particularly above the melting temperatures, regarding which experimental data are scarce, for accurate simulations and process development. By means of ab initio density-functional theory (DFT) quantum molecular dynamics (QMD), we have calculated the main thermophysical parameters—the density, thermal expansion coefficient, specific heat, thermal conductivity, melting temperature, latent heat of fusion, and viscosity—used in the modeling of the U-6 wt.% Nb alloy casting. The melting temperature of the U-6 wt.% Nb alloy at ambient pressure is obtained by means of QMD simulations using the Z-method. The ambient volume change and latent heat of melting of U-6 wt.% Nb are also derived from QMD simulations in conjunction with analytical fitting for the energy and pressure. The thermal conductivity for the solid U-Nb alloy is calculated from the semi-classical Boltzmann transport equation combined with an estimate of the electron relaxation time obtained from DFT simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Quantum chromodynamics resolution of the ATOMKI anomaly in 4 He nuclear transitions

Observations of anomalous angular correlations in electron-positron pairs produced from excited states of 4 He, 8 Be, and 12 C nuclei have been suggested as being due to the creation and subsequent decay of a new light particle of mass ~17MeV. In this work, we investigate the possibility that the source of the observed signals is a set of new excitation channels created by the 12-quark hidden-color Fock state within the 4 He nuclear wave function dubbed the “hexadiquark.” We calculate the invariant e + ⁢ e - mass spectrum for the electromagnetic transition from a new excitation of 4 He, estimating its differential and total decay width. We find that we can fit the shape of the anomalous signal with the QCD Fock state at excitation energy E* = 17.9 ± 1MeV and a Gaussian form factor for the electromagnetic decay. We address the physical issues with the fit parameters using properties of the hexadiquark state, in particular the three weakly repulsive 6 C interactions of SU⁡(3) C between diquark pairs. Experimental tests of our model are described in detail. In light of this work, we emphasize the need for independent experimental confirmation or refutation of the ATOMKI results as well as dedicated experiments to search for the proposed new excitations of 4 He and other a-cluster nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Nearly optimal state preparation for quantum simulations of lattice gauge theories

Here, we present several improvements to the recently developed ground-state preparation algorithm based on the quantum eigenvalue transformation for unitary matrices (QETU), apply this algorithm to a lattice formulation of U(1) gauge theory in (2+1) dimensions, as well as propose an alternative application of QETU, a highly efficient preparation of Gaussian distributions. The QETU technique was originally proposed as an algorithm for nearly optimal ground-state preparation and ground-state energy estimation on early fault-tolerant devices. It uses the time-evolution input model, which can potentially overcome the large overall prefactor in the asymptotic gate cost arising in similar algorithms based on the Hamiltonian input model. We present modifications to the original QETU algorithm that significantly reduce the cost for the cases of both exact and Trotterized implementation of the time evolution circuit. We use QETU to prepare the ground state of a U(1) lattice gauge theory in two spatial dimensions, explore the dependence of computational resources on the desired precision and system parameters, and discuss the applicability of our results to general lattice gauge theories. We also demonstrate how the QETU technique can be utilized for preparing Gaussian distributions and wave packets in a way which outperforms existing algorithms for as little as n q ≳ 2–5 qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Axion detection via superfluid 3 He ferromagnetic phase and quantum measurement techniques

We propose to use the nuclear spin excitation in the ferromagnetic A 1 phase of the superfluid 3 He for the axion dark matter detection. This approach is striking in that it is sensitive to the axion-nucleon coupling, one of the most important features of the QCD axion introduced to solve the strong CP problem. We review a quantum mechanical description of the nuclear spin excitation and apply it to the estimation of the axion-induced spin excitation rate. We also describe a possible detection method of the spin excitation in detail and show that the combination of the squeezing of the final state with the Josephson parametric amplifier and the homodyne measurement can enhance the sensitivity. It turns out that this approach gives good sensitivity to the axion dark matter with the mass of $\mathcal{O}$(1) μeV depending on the size of the external magnetic field. We estimate the parameters of experimental setups, e.g., the detector volume and the amplitude of squeezing, required to reach the QCD axion parameter space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Discrete Superconvergence Analysis for Quantum Magnus Algorithms of Unbounded Hamiltonian Simulation

Motivated by various applications, unbounded Hamiltonian simulation has recently garnered great attention. Quantum Magnus algorithms, designed to achieve commutator scaling for time-dependent Hamiltonian simulation, have been found to be particularly efficient for such applications. When applied to unbounded Hamiltonian simulation in the interaction picture, they exhibit an unexpected superconvergence phenomenon. However, existing proofs are limited to the spatially continuous setting and do not extend to discrete spatial discretizations. Here, in this work, we provide the first superconvergence estimate in the fully discrete setting with a finite number of spatial discretization points N, and show that it holds with an error constant uniform in N. The proof is based on the two-parameter symbol class, which, to our knowledge, is applied for the first time in algorithm analysis. The key idea is to establish a semiclassical framework by identifying two parameters through the discretization number and the time step size rescaled by the operator norm, such that the semiclassical uniformity guarantees the uniformity of both. This approach may have broader applications in numerical analysis beyond the specific context of this work.

Borns-Weil, Yonah [University of California, Berke↗

A simple formula for estimating Stark widths of neutral lines

A simple formula for the prediction of Stark widths of neutral lines similar to the semiempirical method of Griem (1968) for ion lines is presented. This formula is a simplification of the quantum-mechanical classical path impact theory and can be used for complicated atoms for which detailed calculations are not readily available, provided that the effective position of the closest interacting level is known. The expression does not require the use of a computer. The formula has been applied to a limited number of neutral lines of interest, and the width obtained is compared with the much more complete calculations of Bennett and Griem (1971). The agreement generally is well within 50% of the published value for the lines investigated. Comparisons with other formulas are also made. In addition, a simple estimate for the ion-broadening parameter is given.

Freudenstein, S. A.↗

Z1/3/ contribution to the energy loss of heavy charged particles

The Z1(3) contribution of distant collisions to the average energy loss of heavy charged particles is obtained by extending Bethe's quantum-mechanical calculation to the next highest order in Z1. The second-order Born approximation for the inelastic-collision cross section is simplified by using two major approximations. The infinite summation over terms arising from the coupling to intermediate states of the target atom is approximated with the aid of a parameter and the closure relation. This parameter is proportional to the average excitation energy of the intermediate states as described in the literature. The atomic form factors are simplified through a dipole expansion. Results are obtained in terms of an average excitation energy of the medium. Exemplary results for stopping in Al are presented for estimated values of the average excitation energy of the intermediate states. These results approach the classical and experimental values as the velocity of the penetrating particle increases, agreeing within 20% at beta = 0.3.

Morgan, S. H., Jr.↗

Coupling Between Electrons and Charge Density Wave Fluctuation and its Possible Role in Superconductivity

In most charge density wave (CDW) systems of different material classes, ranging from traditional correlated systems in low-dimension to recent topological systems with Kagome lattice, superconductivity emerges when the system is driven toward the quantum critical point (QCP) of CDW via external parameters of doping and pressure. Despite this rather universal trend, the essential hinge between CDW and superconductivity has not been established yet. Here, the evidence of coupling between electron and CDW fluctuation is reported, based on a temperature- and intercalation-dependent kink in the angle-resolved photoemission spectra of 2H-Pd x TaSe 2 . Kinks are observed only when the system is in the CDW phase, regardless of whether a long- or short-range order is established. Notably, the coupling strength is enhanced upon long-range CDW suppression, albeit the coupling energy scale is reduced. Interestingly, the estimation of the superconducting critical temperature by incorporating the observed coupling characteristics into McMillan's equation yields results closely resembling the known values of the superconducting dome. The results thus highlight a compelling possibility that this new coupling mediates Cooper pairs, which provides new insights into the competing relationship not only for CDW but also for other competing orders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Efficient Berry phase calculation via adaptive variational quantum computing approach

We present an adaptive variational quantum algorithm to estimate the Berry phase accumulated by a nondegenerate ground state under cyclic, adiabatic evolution of a time-dependent Hamiltonian. Our method leverages cyclic adiabatic evolution of the Hamiltonian and employs adaptive variational quantum algorithms for state preparation and evolution, optimizing circuit efficiency while maintaining high accuracy. We benchmark our approach on dimerized Fermi–Hubbard chains with four sites, demonstrating precise Berry phase simulations in both noninteracting and interacting regimes. Our results show that circuit depths reach up to 106 layers for noninteracting systems and increase to 279 layers for interacting systems due to added complexity. In addition, we demonstrate the robustness of our scheme across a wide range of parameters governing adiabatic evolution and variational algorithms. These findings highlight the potential of adaptive variational quantum algorithms for advancing quantum simulations of topological materials and computing geometric phases in strongly correlated systems.

Mootz, Martin [Ames Laboratory (AMES), Ames, IA (U↗

Exploring the effects of molecular beam epitaxy growth characteristics on the temperature performance of state-of-the-art terahertz quantum cascade lasers

This study conducts a comparative analysis, using non-equilibrium Green’s functions (NEGF), of two state-of-the-art two-well (TW) Terahertz Quantum Cascade Lasers (THz QCLs) supporting clean 3-level systems. The devices have nearly identical parameters and the NEGF calculations with an abrupt-interface roughness height of 0.12 nm predict a maximum operating temperature (T max ) of ~ 250 K for both devices. However, experimentally, one device reaches a T max of ~ 250 K and the other a T max of only ~ 134 K. Both devices were fabricated and measured under identical conditions in the same laboratory, with high quality processes as verified by reference devices. The main difference between the two devices is that they were grown in different MBE reactors. Our NEGF-based analysis considered all parameters related to MBE growth, including the maximum estimated variation in aluminum content, growth rate, doping density, background doping, and abrupt-interface roughness height. From our NEGF calculations it is evident that the sole parameter to which a drastic drop in T max could be attributed is the abrupt-interface roughness height. We can also learn from the simulations that both devices exhibit high-quality interfaces, with one having an abrupt-interface roughness height of approximately an atomic layer and the other approximately a monolayer. However, these small differences in interface sharpness are the cause of the large performance discrepancy. This underscores the sensitivity of device performance to interface roughness and emphasizes its strategic role in achieving higher operating temperatures for THz QCLs. We suggest Atom Probe Tomography (APT) as a path to analyze and measure the (graded)-interfaces roughness (IFR) parameters for THz QCLs, and subsequently as a design tool for higher performance THz QCLs, as was done for mid-IR QCLs. Our study not only addresses challenges faced by other groups in reproducing the record T max of ~ 250 K and ~ 261 K but also proposes a systematic pathway for further improving the temperature performance of THz QCLs beyond the state-of-the-art.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl − , Br − , I −

In this computational study, we self-consistently calculate the rate constants of mutual neutralization reactions by incorporating the electron transfer probability, using Landau–Zener state transition theory with inputs derived from ab initio quantum chemistry calculations, into classical trajectory simulations. Electronic structure calculations are done using correlation consistent basis sets with multi-reference configuration interaction to map all the molecular electronic states below the ion-dissociation limit as a function of the distance between the reacting species. Our electronic structure calculations have been significantly improved from our previous work through improved selection of molecular electronic configurations maintaining a fine grid of 1a 0 over a wide range of bond lengths and accurate treatment of spin–orbit couplings. Non-adiabatic coupling matrix elements are calculated with the three-point central difference method near each avoided crossing to estimate the exact crossing point R x and coupling parameter H if , which are inputs to the multi-channel Landau–Zener theory to calculate the electron transition probability. Our approach is applied to estimate the mutual neutralization rate constants for the following ion pairs: Ar + –Cl − , Ar + –Br − , Ar + –I − at ∼133 Pa. Furthermore, our predictions are compared against the experimental data reported. It is seen that the improvement in the electronic structure calculation results in excellent agreement between the simulation results and the available experimental data to within a factor of ∼2 or ∼±50%.

Complete-active space self-consistent field↗

Modeling and simulation of InP homojunction solar cells

Modeling and simulation of single-crystal InP homojunction solar cells has been performed using the PC-1D code. Cell design and performance have been optimized using the best available estimates of the various materials parameters. A comparison has been made of the predictions of the PC-1D model to those of other models. The optimum performance is predicted to give an efficiency approaching 21 percent at AM0. It is shown that in order to describe the performance of actual cells it is necessary to use larger values of the intrinsic carrier concentration and the surface recombination velocity (SRV) than have been reported in the literature. However, even with a near-maximum value of SRV (e.g., 10 to the 7th cm/s) it is necessary to reduce the minority carrier diffusion length in the emitter to only 0.01 micron in order to account for the relatively low quantum efficiency in the blue part of the spectrum. This indicates that improvement in the emitter bulk properties could be much more important than the SRV. Other loss mechanisms are also discussed; in particular, it is shown that recombination in the base, for good quality material, is relatively insignificant.

Yahia, A. H.↗

On Lidar Sounding of the Atmosphere to Estimate Static and Dynamic Characteristics of Aerosol Inhomogeneities

1. A possible application of intensity fluctuations of a pulse light signal reflected by atmospheric aerosols is analyzed by the correlation method to evaluate static (medium sizes, shape) and dynamic (speed and direction of movement, lifetime) characteristics of aerosol inhomogeneities. The aerosol inhomogeneities are assumed to be expanded, pressed, disintegrated and originated constantly in accordance with random laws, the set of inhomogeneities as a whole traveling together with air masses and having predominant movement in wind direction. It is shown that the characteristics of aerosol inhomogeneities considered can be expressed by the coefficients of the correlation function expansion of the reflected signal fluctuation intensity in Tailor series. 2/ Correlation systems for evaluating static and dynamic characteristics of driving objects can be divided into two types according to the kind and quantity of used information: the systems with coordinates of the information removal "points" to be fixed in space, and the systems with a parallel simultaneous information removal at discrete moments of time. The systems for determination of wind direction considered in are the examples of the first type system. However, the operating information removal for two points is insufficient to estimate completely static and dynamic characteristics of inhomogenities, their quantity ought to be increased up to three of them for two-dimensional problem and up to four of them for three-dimensional problem as it is usually done in the ionospheric studies. The second type systems are used for the investigation of a medium shape and speed of the clouds according to photographs made from satellites. These systems are also used for solution of navigation problems. The use of optical quantum generators with a scanning beam is seen to increase greatly the working information removal in comparison with the first type systems. Nevertheless, scanning rate is not sufficient sometimes in order· to consider a general picture of aerosol inhomogeneities to be stationary. In this connection the use of the systems of second type treatment becomes a matter of essential difficulty. 3. Aerosol inhomogeneities simulation has been carried out on the basis of the digital computer experiments with the aim of estimating static and dynamic characteristics of inhomogeneities by an optical beam in the atmosphere at different scanning procedures. The dependence of determination accuracy of these characteristics on the type of chosen laws of aerosol particle distribution in the atmosphere, the parameters of inhomogeneities geometry, their speed and the law of scanning have been obtained.

Zuev, V. E.↗

Excited Vibrational Level Rotational Constants for SiC2: A Sensitive Molecular Diagnostic for Astrophysical Conditions

Silacyclopropynylidene, SiC2, is a known and highly abundant circumstellar molecule. Its spectrum has been established as a major component of lines observed toward the carbon-rich star IRC +10216 (CW Leonis). It has been detected in its low-lying v(sub 3) = 1 and 2 vibrational states as well as in various isotopic compositions. Increasing sensitivity and spatial resolution will enable many more emission or absorption lines to be detected. In order to detect new molecular species, unassigned lines of known species must be identified. This work uses established ab initio quartic force fields to produce data necessary for this classification of lines related to SiC2. Agreement between the theoretical vibrational frequencies and known rotational and spectroscopic constants is quite good, as good as 5 cm(exp -1) and 3 MHz, respectively in some cases. Additionally, experimentally unknown vibrational frequencies and rotational constants are provided for the first overtones and combination bands in addition to 3(sub v3), the second overtone of the low-lying antisymmetric stretch/carbide rotation mode. Frequencies of v(sub 3) = 3 low-J rotational transitions of the main isotopic species are also estimated from published data for v(sub 3) ≤ 2. Further, we determine rotational and centrifugal distortion parameters for which in most cases vibrational effects due to the v(sub 3) mode were reduced to first, and in several cases also to second order. These values may approximate equilibrium values better than the ground state values. The data produced herein will aid in the experimental and observational characterization of this known astromolecule in order to identify some of the unassigned lines for a known entity.

Astrochemistry↗

Parametrization of Generalized Parton Distributions from 𝑡-Channel String Exchange in AdS Spaces

We introduce a string-based parametrization for nucleon quark and gluon generalized parton distributions (GPDs) that is valid for all skewness. Our approach leverages conformal moments, representing them as the sum of spin-𝑗 nucleon 𝐴-form factor and skewness-dependent spin-𝑗 nucleon 𝐷-form factor, derived from 𝑡-channel string exchange in AdS spaces consistent with Lorentz invariance and unitarity. This model-independent framework, satisfying the polynomiality condition due to Lorentz invariance, uses Mellin moments from empirical data to estimate these form factors. With just five Regge slope parameters, our method accurately produces various nucleon quark GPD types and symmetric nucleon gluon GPDs through pertinent Mellin-Barnes integrals. Our isovector nucleon quark GPD is in agreement with existing lattice data, promising to improve the empirical extraction and global analysis of nucleon GPDs in exclusive processes, by avoiding the deconvolution problem at any skewness, for the first time.

QCD phenomenology↗

Light response of phytoplankton in the South Atlantic Ocean: Interpretation of observations and application to remote sensing

A simplified, nonspectral derivation of a classical theory in plant physiology is presented and used to derive an absorption-based primary productivity algorithm. Field observations from a meridional transect (4 deg N to 42 deg S) in the Atlantic Ocean are then described and interpreted in this theoretical context. The observations include photosynthesis-irradiance curve parameters (alpha and P(sub max)), chlorophyll a and phaeopigment concentration, and estimated phytoplankton absorption coefficients at wavelength = 440 nm (a(sub ph)(440)). Observations near the top (50% I(sub 0)) and bottom (6% I(sub 0)) of the euphotic zone are contrasted. At both light levels, alpha, P(sub max), a(sub ph)(440), and pigment concentration varied similarly along the transect: values were highest at the equator and at the southern end of the transect and lowest in the central South Atlantic. It is concluded that this pattern was related to increased nutrient availability due to equatorial upwelling in the north, and increased wind mixing in the south. At the 50% light level, alpha increased relative to a(sub ph) at the southern end of the transect. This result appears to reflect a large-scale meridional (southward) increase in the average quantum efficiency of the photosynthetic units of the phytoplankton. A correlation analysis of the data reveals that at the 50% light level, variations in P(sub max) were more closely related to a(sub ph)(440) than chlorophyll concentration and that phytoplankton absorption explains 90% of the variability in P(sub max). In theory, this shows that the ratio of the average quantum efficiency of the photosynthetic units of the phytoplankton to the product of their average absorption cross section and turnover time is relatively constant. This result is used to simplify the absorption-based primary productivity algorithm derived previously. The feasibility of using this model to estimate production rate from satellite ocean color observations is discussed. It is concluded that an absorption-based algorithm should provide more accurate production rate estimates than one based upon chlorophyll (pigment) concentration.

Hood, Raleigh R.↗

Numerical simulations of liquid jetting with solid inclusions

The dynamics of finite-sized particles in fluids, and their influence on the overall flow, are of great interest across several industrial, environmental, and medical fields. In the context of inkjet printing, the presence of solid inclusions can be either intentional, as in additive manufacturing, or unintentional, as in standard printing processes. These inclusions can strongly impact the jetting process, causing effects such as jet asymmetry, bubble entrapment, and the formation of satellite droplets. Understanding and controlling particle behavior is therefore essential, particularly to predict how and when particles are ejected over multiple jetting cycles. It is therefore critical to develop reliable models that allow for a deeper understanding of the complex interplay between particle and fluid during the whole printing process. To address this, we present a tailored implementation of the Color-Gradient multicomponent Lattice Boltzmann Method for fully resolved three-dimensional (3D) simulations of multicycle liquid jetting with particles. Our method supports realistic parameter settings aligned with industrial inkjet systems, and we provide both qualitative and quantitative validation against experimental data. Additionally, we introduce a simplified model based on the Stokes drag law, in which solid particles are represented as point particles and do not influence the fluid flow. Despite this limitation, the model offers a computationally efficient means to explore the vast parameter space typically encountered in industrial applications, allowing, e.g., identifying critical ejection regions and estimating the number of cycles required for particle release. These qualitative insights are valuable for guiding and complement fully two-way coupled simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗