Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Quantum optimization”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

2D microspatial distribution uniformity of photon detection efficiency and crosstalk probability of multi-pixel photon counters

Two-dimensional (2D) microspatial distribution uniformity of photon detection efficiency (PDE) and optical crosstalk probability P{sub ct} of multi-pixel photon counters (MPPCs) is studied. The experimental results show that the 2D spatial distribution of P{sub ct} is obviously uneven, i.e. P{sub ct} is larger at the corners and edges of a single pixel in MPPCs, which suggest a higher electrical field in the depletion region of the pixel at the corners and edges. The nonuniformity of the 2D spatial distribution of PDE also become evident when the size of the pixels of MPPCs is small, which signifies higher nonuniformity of the electric field distribution in MPPCs with small pixel size. A method is proposed for characterization of the 2D electrical field spatial distribution uniformity in a single pixel of MPPCs, which can be used for guiding the optimisation of the fabrication process of MPPCs and their properties. This promising method can naturally be extended to any Geiger avalanche photodiodes (G-APDs) and their arrays. (laser applications and other topics in quantum electronics)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Determining topological order from infinite projected entangled pair states

In this work, we present a method of extracting information about the topological order from the ground state of a strongly correlated two-dimensional system computed with the infinite projected entangled pair state (iPEPS). For topologically ordered systems, the iPEPS wrapped on a torus becomes a superposition of degenerate, locally indistinguishable ground states. Projectors in the form of infinite matrix product operators onto states with well-defined anyon flux are used to compute topological S and T matrices (encoding mutual and self-statistics of emergent anyons). The algorithm is shown to be robust against a perturbation driving string-net toric code across a phase transition to a ferromagnetic phase. Our approach provides accurate results near quantum phase transition, where the correlation length is prohibitively large for other numerical methods. Moreover, we used numerically optimized iPEPS describing the ground state of the Kitaev honeycomb model in the toric code phase and obtained topological data in excellent agreement with theoretical prediction.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Kinetics of Atomic Recombination on Silicon Samples in Chlorine Plasma

The recombination kinetics of chlorine atoms on the wall of a plasmachemical reactor and on silicon samples in the positive column of a glow discharge in Cl{sub 2} has been studied experimentally. The rate constants and probabilities of the heterogeneous recombination of chlorine atoms on the plasma limiting surfaces, as well as of the chemical interaction of chlorine atoms with silicon, are calculated. The temperature and time dependences of the probabilities of the chemical interaction of chlorine atoms with silicon are analyzed, and optimal conditions for conducting pulse relaxation experiments are determined.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Rational Design of High-Performing Electrodes in Energy Storage Devices

Rational design of interfaces with proper physico-chemical properties is necessary to optimize the performance of electrochemical devices, which requires fundamental understanding of the interfaces. In this project, we leveraged quantum mechanical and molecular dynamics simulations as well as machine learning (ML) technique to correlate the relationships between structure and properties including ion transport and electronic structures of cathode host materials in lithium-sulfur (Li-S) and carbon anode in sodium (Na) batteries for improved electrochemical performance.

25 ENERGY STORAGE↗
DOE OSTI2022

On the energy landscape of symmetric quantum signal processing

Symmetric quantum signal processing provides a parameterized representation of a real polynomial, which can be translated into an efficient quantum circuit for performing a wide range of computational tasks on quantum computers. For a given polynomial f , the parameters (called phase factors) can be obtained by solving an optimization problem. However, the cost function is non-convex, and has a very complex energy landscape with numerous global and local minima. It is therefore surprising that the solution can be robustly obtained in practice, starting from a fixed initial guess Φ 0 that contains no information of the input polynomial. To investigate this phenomenon, we first explicitly characterize all the global minima of the cost function. We then prove that one particular global minimum (called the maximal solution) belongs to a neighborhood of Φ 0 , on which the cost function is strongly convex under the condition ‖ f ‖ ∞ = O ( d − 1 ) with d = d e g ( f ) . Our result provides a partial explanation of the aforementioned success of optimization algorithms.

Wang, Jiasu↗
NASA NTRS1991

MDO can help resolve the designer's dilemma

Multidisciplinary design optimization (MDO) is presented as a rapidly growing body of methods, algorithms, and techniques that will provide a quantum jump in the effectiveness and efficiency of the quantitative side of design, and will turn that side into an environment in which the qualitative side can thrive. MDO borrows from CAD/CAM for graphic visualization of geometrical and numerical data, data base technology, and in computer software and hardware. Expected benefits from this methodology are a rational, mathematically consistent approach to hypersonic aircraft designs, designs pushed closer to the optimum, and a design process either shortened or leaving time available for different concepts to be explored.

Sobieszczanski-Sobieski, Jaroslaw↗
DOE OSTI2018

Synthesis, properties, and formation mechanism of Mn-doped Zn 2 SiO 4 nanowires and associated heterostructures

In this study, we have put forth a facile hydrothermal approach to synthesize an array of one-dimensional (1D) Mn-doped Zn 2 SiO 4 nanostructures. Specifically, we have probed and correlated the effects of controllable reaction parameters such as the pH and Mn dopant concentrations with the resulting crystal structures and morphologies of the products obtained. Based upon our results, we find that careful tuning of the pH versus the Mn dopant level gives rise to opposite trends with respect to the overall size of the resulting one-dimensional nanostructures. Significantly, we have highlighted the role of the Mn dopant ion concentration as a potentially generalizable reaction parameter in solution-based synthesis for controlling morphology and hence, the observed optical behavior. Indeed, such a strategy can be potentially generalized to systems such as but not limited to Mn-doped ZnS, CdS, and CdSe quantum dots (QD), which, to the best of our knowledge, denote promising candidates for a variety of optoelectronic applications. Specifically, we have carefully optimized the synthesis conditions in order to generate a series of chemically well-defined Mn-doped Zn 2 SiO 4 not only possessing Mn concentrations ranging from 3% to 8% but also characterized by highly crystalline, monodisperse wire-like motifs measuring ~30 nm in diameter and ~700 nm in length. Optically, the photoluminescence signals associated with the 1D series yielded a volcano-shaped relationship between PL intensities and the Mn dopant level. In additional experiments, we have immobilized CdSe quantum dots (QDs) onto the external surfaces of our as-synthesized Mn-doped Zn 2 SiO 4 nanowires, in order to form novel composite heterostructures. The optical properties of the CdSe QD–Mn:Zn 2 SiO 4 heterostructures have been subsequently examined. Our results have demonstrated the likely co-existence of both energy transfer and charge transfer phenomena between the two constituent components of our as-prepared composites. Specifically, when both components are photoexcited, both energy transfer and charge transfer were found to plausibly occur, albeit in opposite directions. When the CdSe QDs are excited alone for example, charge transfer probably takes place from the CdSe QDs to the dopant Mn 2+ ions. We believe that our as-processed heterostructures are therefore promising as a tunable light-harvesting motif. Essentially, these materials have broadened the effective light absorption range for optical ‘accessibility’, not only through their incorporation of dopant-tunable Zn 2 SiO 4 possessing complementary absorption properties to those of the QDs but also through their integration of CdSe QDs with size-tailorable optical behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Microscopically based energy density functionals for nuclei using the density matrix expansion. II. Full optimization and validation

Background: Energy density functional methods provide a generic framework to compute properties of atomic nuclei starting from models of nuclear potentials and the rules of quantum mechanics. Until now, the overwhelming majority of functionals have been constructed either from empirical nuclear potentials such as the Skyrme or Gogny forces, or from systematic gradient-like expansions in the spirit of the density functional theory for atoms. Purpose: In this study, we seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral effective field theory. We propose a parametrization of this functional carefully calibrated and validated on selected ground-state properties that is suitable for large-scale calculations of nuclear properties. Methods: Our energy functional comprises two main components. The first component is a non-local functional of the density and corresponds to the direct part (Hartree term) of the expectation value of local chiral potentials on a Slater determinant. Contributions to the mean field and the energy of this term are computed by expanding the spatial, finite-range components of the chiral potential onto Gaussian functions. The second component is a local functional of the density and is obtained by applying the density matrix expansion to the exchange part (Fock term) of the expectation value of the local chiral potential. We apply the UNEDF2 optimization protocol to determine the coupling constants of this energy functional. Results: We obtain a set of microscopically constrained functionals for local chiral potentials from leading order up to next-to-next-to-leading order with and without three-body forces and contributions from Δ excitations. These functionals are validated on the calculation of nuclear and neutron matter, nuclear mass tables, single-particle shell structure in closed-shell nuclei, and the fission barrier of 240 Pu . Quantitatively, they perform noticeably better than the more phenomenological Skyrme functionals. Conclusions: The inclusion of higher-order terms in the chiral perturbation expansion seems to produce a systematic improvement in predicting nuclear binding energies while the impact on other observables is not really significant. In conclusion, this result is especially promising since all the fits have been performed at the single-reference level of the energy density functional approach, where important collective correlations such as center-of-mass correction, rotational correction, or zero-point vibrational energies have not been taken into account yet.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Preparation of the SU(3) lattice Yang-Mills vacuum with variational quantum methods

Studying QCD and other gauge theories on quantum hardware requires the preparation of physically interesting states. The variational quantum eigensolver provides a way of performing vacuum state preparation on quantum hardware. Here in this work, variational quantum eigensolver is applied to pure SU(3) lattice Yang-Mills on a single plaquette and one dimensional plaquette chains. Bayesian optimization and gradient descent were investigated for performing the classical optimization. Ansatz states for plaquette chains are constructed in a scalable manner from smaller systems using domain decomposition and a stitching procedure analogous to the density matrix renormalization group. Small examples are performed on IBM’s superconducting Manila processor.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Solving Large‐Scale Linear Systems of Equations by a Quantum Hybrid Algorithm

Abstract Today's intermediate‐scale quantum computers, although imperfect, already perform computational tasks that are manifestly beyond the capabilities of modern classical supercomputers. However, so far, quantum‐enabled large‐scale solutions have been realized only for limited set of problems. Here a hybrid algorithm based on phase estimation and classical optimization of the circuit width and depth is employed for solving a specific class of large linear systems of equations ubiquitous to many areas of science and engineering. A classification of linear systems based on the entanglement properties of the associated phase‐estimation unitary operation is introduced, enabling a highly efficient search for solutions that is facilitated by a straightforward matrix‐to‐circuit map. A 2 17 ‐dimensional problem is implemented on several IBM quantum computer superconducting quantum processors, a record‐breaking result for a linear system solved by a quantum computer. Demonstrated realisation sets a clear benchmark in the quest for the future quantum speedup in the linear systems of equations solution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A light weight regularization for wave function parameter gradients in quantum Monte Carlo

The parameter derivative of the expectation value of the energy, ∂E/∂p, is a key ingredient in variational Monte Carlo (VMC) wave function optimization methods. In some cases, a naïve estimate of this derivative suffers from an infinite variance, which inhibits the efficiency of optimization methods that rely on a stable estimate of the derivative. In this work, we derive a simple regularization of the naïve estimator, which is trivial to implement in existing VMC codes, has finite variance, and a negligible bias, which can be extrapolated to zero bias with no extra cost. We use this estimator to construct an unbiased, finite variance estimation of ∂E/∂p for a multi-Slater–Jastrow trial wave function on the LiH molecule and in the optimization of a multi-Slater–Jastrow trial wave function on the CuO molecule. This regularized estimator is a simple and efficient estimator of ∂E/∂p for VMC optimization techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Toward Generalized Tensor Algebra for ab initio Quantum Chemistry Methods

The widespread use of tensor operations in describing electronic structure calculations has motivated the design of software frameworks for productive development of scalable optimized tensor-based electronic structure methods. Whereas prior work focused on Cartesian abstractions for dense tensors, we present an algebra to specify and perform tensor operations on a larger class of block-sparse tensors. We illustrate the use of this framework in expressing real-world computational chemistry calculations beyond the reach of existing frameworks.

Mutlu, Erdal↗
DOE OSTI2023

Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry (Final Technical Report)

For many first-row transition metal complexes, structure-property relationships can be obtained from high-level molecular geometry optimizations and subsequent electronic structure studies. The project funded under this award utilized newly implemented fully internally contracted (FIC) nuclear gradients for extended multi-state (XMS) complete active space second-order multireference perturbation theory (CASPT2) to explore geometry changes in first-row transition metal coordination complexes. At the start of the project, only one full geometry optimization using FIC-CASPT2 analytical gradients had been reported (J. Chem. Theory Comput., 2016, 12 (8), 3781), and many open-questions regarding the performance and achievable accuracy in applying such computations to larger complexes persisted. Key deliverables in the report include the implementation of the numerical Hessian and subsequent vibrational analysis in the BAGEL program package. This includes both full Hessian vibrational analysis (FHVA) and a partial Hessian vibrational analysis (PHVA). The latter of which allows us to reduce the significant cost of computing the vibrational frequencies in a large molecule by focusing on the modes of highest interest. The gradient code also proved useful in the development of an approach to improve the Hubbard-U correction by removing bias in predicting spin-splitting in Fe(II) complexes via plane-wave density functional theory (DFT). Finally, we showed for three families of complexes (spin-crossover (SCO) complexes, metallocorroles complexes, and those with metal-metal bonds) that CASPT2 can result in good molecular geometries and established best practices in undertaking this work. We are now using this approach in collaborative projects with experimental groups, which would not have been possible at the start of this project. A common theme also arose through this work that static and dynamic correlation must be recovered in a balanced way to yield quantitative results. By systematically varying how both effects were included, we were able to make key chemical insights. This work supported the training of two postdoctoral scholars, one graduate student, and one undergraduate student in applying high-level wavefunction based methods to challenging systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Kepler-90: Giant Transit-timing Variations Reveal a Super-puff

Exoplanet transit-timing variations (TTVs) caused by gravitational forces between planets can be used to determine planetary masses and orbital parameters. Most of the observed TTVs are small and sinusoidal in time, leading to degeneracies between the masses and orbital parameters. Here we report a TTV analysis of Kepler-90g and Kepler-90h, which exhibit large TTVs up to 25 hr. With optimization, we find a unique solution that allows us to constrain all of the orbital parameters. The best-fit masses for Kepler-90g and 90h are 15.0{sub −0.8}{sup +0.9} M {sub ⊕} (Earth mass) and 203{sub −5}{sup +5}M{sub ⊕}, respectively, with Kepler-90g having an unusually low apparent density of 0.15 ± 0.05 g cm{sup −3}. The uniqueness of orbital parameter solution enables a long-term dynamical integration, which reveals that although their periods are close to 2:3 orbital resonance, they are not locked in resonance, and the configuration is stable over billions of years. The dynamical history of the system suggests that planet interactions are able to raise the eccentricities and break the resonant lock after the initial formation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Distillation of maximally correlated bosonic matter from many-body quantum coherence

We construct quantum coherence resource theories in symmetrized Fock space (QCRTF), thereby providing an information-theoretic framework that connects analyses of quantum coherence in discrete-variable (DV) and continuous variable (CV) bosonic systems. Unlike traditional quantum coherence resource theories, QCRTF can be made independent of the single-particle basis and allow to quantify coherence within and between particle number sectors. For example, QCRTF can be formulated in such a way that neither Bose-Einstein condensates nor Heisenberg-Weyl coherent states are considered as quantum many-body coherence resources, whereas spin-squeezed and quadrature squeezed states are. The QCRTF framework is utilized to calculate the optimal asymptotic distillation rate of maximally correlated bosonic states both for particle number conserving resource states and resource states of indefinite particle number. In particular, we show how to generate a uniform superposition of maximally correlated bosonic states from a state of maximal bosonic coherence with asymptotically unit efficiency using only free operations in the QCRTF.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Detecting Spin-Bath Polarization with Quantum Quench Phase Shifts of Single Spins in Diamond

Single-qubit sensing protocols can be used to measure qubit-bath coupling parameters. However, for sufficiently large coupling, the sensing protocol itself perturbs the bath, which is predicted to result in a characteristic response in the sensing measurements. Here, we observe this bath perturbation, also known as a quantum quench, by preparing the nuclear spin bath of a nitrogen-vacancy (NV) center in polarized initial states and performing phase-resolved spin-echo measurements on the NV electron spin. These measurements reveal a time-dependent phase determined by the initial state of the bath. We derive the relationship between the sensor phase and the Gaussian spin-bath polarization and apply it to reconstruct both the axial and transverse polarization components. Using this insight, we optimize the transfer efficiency of our dynamic nuclear polarization sequence. This technique for directly measuring bath polarization may assist in preparing high-fidelity quantum memory states, improving nanoscale NMR methods, and investigating non-Gaussian quantum baths.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Paradigm for universal quantum information processing with integrated acousto-optic frequency beamsplitters

Frequency-bin encoding offers tremendous potential in quantum photonic information processing, in which a single waveguide can support hundreds of lightpaths in a naturally phase-stable fashion. This stability, however, comes at a cost: arbitrary unitary operations can be realized by cascaded electro-optic phase modulators and pulse shapers, but require nontrivial numerical optimization for design and have thus far been limited to discrete tabletop components. In this article, we propose, formalize, and computationally evaluate a new paradigm for universal frequency-bin quantum information processing using acousto-optic scattering processes between distinct transverse modes. We show that controllable phase matching in intermodal processes enables 2 × 2 frequency beamsplitters and transverse-mode-dependent phase shifters, which together comprise cascadable FRequency-transverse-mODe Operations (FRODOs) that can synthesize any unitary via analytical decomposition procedures. Modeling the performance of both random gates and discrete Fourier transforms, we demonstrate the feasibility of high-fidelity quantum operations with existing integrated photonics technology, highlighting prospects of parallelizable operations achieving 100% bandwidth utilization. Our approach is realizable with CMOS technology, opening the door to scalable on-chip quantum information processing in the frequency domain.

Lukens, Joseph M. [Purdue Univ., West Lafayette, I↗
DOE OSTI2024

Overview of Quantum Sensing Materials and Techniques for Energy Sector Applications

The energy sector is dependent upon highly sensitive sensing devices for a wide range of applications. Variables such as temperature, pH, electromagnetic fields, and pressure must be measured with high precision, often in harsh conditions (e.g. high temperature, pressure and humidity). These sensors are deployed in infrastructure such as transformers, pipelines, mines, nuclear power plants, and other areas to ensure safe operating conditions and uninterrupted, optimized service. Moreover, new opportunities for sensors have emerged due to the expansion of smart grids/meters, driverless vehicles, and the discovery of new oil/gas deposits. The continued maturation of quantum sensors offers exciting opportunities for quantum-enhanced measurements to improve sensitivity beyond the classical limit. Here, an overview of established and emerging quantum materials and methods for sensing applications will be provided. Opportunities within the energy sector for quantum sensors will then be analyzed, including oil/gas discovery, greenhouse gas emission monitoring, pH and ion sensing, current measurements, and quantum-enhanced spectroscopy, along with barriers such as quantum sensor platform miniaturization and ruggedization. A specific project at the National Energy Technology Laboratory involving the functionalization of qubits using metal-organic frameworks for enhanced quantum sensing will then be highlighted. Here, nitrogen vacancy centers (NV) in nanodiamonds, a commercially available qubit with long coherence times and utilizable quantum properties at room temperature, are encapsulated using the metal-organic framework ZIF-8. Significantly, the ZIF-8 coating increases the longitudinal spin relaxation lifetime of the NV centers, an important parameter for spin relaxometry-based quantum sensing experiments. These results demonstrate the importance of qubit functionalization as a crucial step for rationally designing high performance quantum sensors.

Crawford, Scott↗