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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.

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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Phase stabilization of VO{sub 2} thin films in high vacuum

A new growth approach to stabilize VO{sub 2} on Al{sub 2}O{sub 3} in high vacuum is reported by reducing vanadium oxytriisopropoxide (VTIP) with vanadium metal. Phase stabilization and surface wetting behavior were studied as a function of growth parameters. The flux balance of VTIP to V in combination with growth temperature was identified to be critical for the growth of high quality VO{sub 2} thin films. High V fluxes were required to suppress the island formation and to ensure a coalesced film, while too high V fluxes ultimately favored the formation of the undesired, epitaxially stabilized V{sub 2}O{sub 3} phase. Careful optimization of growth temperature, VTIP to V ratio, and growth rate led to high quality single phase VO{sub 2} thin films with >3.5 orders of magnitude change in resistivity across the metal-to-insulator transition. This approach opens up another synthesis avenue to stabilize oxide thin films into desired phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

The Quantum Alternating Operator Ansatz for Satisfiability Problems

Here, we comparatively study, through large-scale numerical simulation, the performance across a large set of Quantum Alternating Operator Ansatz (QAOA) implementations for finding approximate and optimum solutions to unconstrained combinatorial optimization problems. Our survey includes over 100 different mixing unitaries, and we combine each mixer with both the standard phase separator unitary representing the objective function and a thresholded version. Our numerical tests for randomly chosen instances of the unconstrained optimization problems Max 2-SAT and Max 3-SAT reveal that the traditional transverse-field mixer with the standard phase separator performs best for problem sizes of 8 through 14 variables, while the recently introduced Grover mixer with thresholding wins at problems of size 6. This result (i) corrects earlier work suggesting that the Grover mixer is a superior mixer based only on results from problems of size 6, thus illustrating the need to push numerical simulation to larger problem sizes to more accurately predict performance; and (ii) it suggests that more complicated mixers and phase separators may not improve QAOA performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Optimizing Tensor Contractions in CCSD(T) for Efficient Execution on GPUs

Tensor contractions are higher dimensional analogs of matrix multiplications, used in many computational contexts such as high order models in quantum chemistry, deep learning, nite element methods etc. In contrast to the wide availability of high-performance libraries for matrix multiplication on GPUs, the same is not true for tensor contractions. In this paper, we address the optimization of a set of symmetrized tensor contractions that form the computational bottleneck in the CCSD(T) coupled-cluster method in computational chemistry suites like NWChem. Some of the challenges in optimizing tensor contractions that arise in practice from the variety of dimensionalities and shapes for tensors include effective mapping of the high-dimensional iteration space to threads, choice of data buffering in shared-memory and registers, and tile sizes for multi-level tiling. Furthermore, in the case of symmetrized tensor contractions in CCSD(T), it is also a challenge to fuse contractions to reduce data movement cost by exploiting reuse of intermediate tensors. In this paper, we developed an efficient GPU implementation of the tensor contractions in CCSD(T) using shared-memory buffering, register tiling, loop fusion and register transpose. Experimental results demonstrate significant improvement over the current state-of-the-art.

Kim, Jinsung↗
DOE OSTI2015

Optimization and control of two-component radially self-accelerating beams

We report on the properties of radially self-accelerating intensity distributions consisting of two components in the angular frequency domain. We show how this subset of solutions, in literature also known as helicon beams, possesses peculiar characteristics that enable a better control over its properties. In this work, we present a step-by-step optimization procedure to achieve the best possible intensity contrast, a distinct rotation rate and long propagation lengths. All points are discussed on a theoretical basis and are experimentally verified.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A framework for simultaneous aerodynamic design optimization in the presence of chaos

Integrating existing solvers for unsteady partial differential equations into a simultaneous optimization method is challenging due to the forward-in-time information propagation of classical time-stepping methods. This paper applies the simultaneous single-step one-shot optimization method to a reformulated unsteady constraint that allows for both forward- and backward-in-time information propagation. Especially in the presence of chaotic and turbulent flow, solving the initial value problem simultaneously with the optimization problem often scales poorly with the time domain length. The new formulation relaxes the initial condition and instead solves a least squares problem for the discrete partial differential equations. This enables efficient one-shot optimization that is independent of the time domain length, even in the presence of chaos.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Highly reflective polymeric substrates functionalized utilizing atomic layer deposition

Reflective surfaces are one of the key elements of solar plants to concentrate energy in the receivers of solar thermal electricity plants. Polymeric substrates are being considered as an alternative to the widely used glass mirrors due to their intrinsic and processing advantages, but optimizing both the reflectance and the physical stability of polymeric mirrors still poses technological difficulties. In this work, polymeric surfaces have been functionalized with ceramic thin-films by atomic layer deposition. The characterization and optimization of the parameters involved in the process resulted in surfaces with a reflection index of 97%, turning polymers into a real alternative to glass substrates. The solution we present here can be easily applied in further technological areas where seemingly incompatible combinations of polymeric substrates and ceramic coatings occur.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Soliton molecules: Experiments and optimization

Stable compound states of several fiber-optic solitons have recently been demonstrated. In the first experiment their shape was approximated, for want of a better description, by a sum of Gaussians. Here we discuss an optimization strategy which helps to find preferable shapes so that the generation of radiative background is reduced.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Near-infrared InN quantum dots on high-In composition InGaN

We report the growth of InN quantum dots (QDs) on thick InGaN layers with high In composition (>50%) by molecular beam epitaxy. Optimized growth conditions are identified for the InGaN layers at reduced growth temperature and increased active N flux resulting in minimized phase separation and defect generation. The InN QDs grown on top of the optimized InGaN layer exhibit small size, high density, and photoluminescence up to room temperature. The InN/InGaN QDs reveal excellent potential for intermediate band solar cells with the InGaN and InN QD bandgap energies tuned to the best match of absorption to the solar spectrum.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Wide range local resistance imaging on fragile materials by conducting probe atomic force microscopy in intermittent contact mode

An imaging technique associating a slowly intermittent contact mode of atomic force microscopy (AFM) with a home-made multi-purpose resistance sensing device is presented. It aims at extending the widespread resistance measurements classically operated in contact mode AFM to broaden their application fields to soft materials (molecular electronics, biology) and fragile or weakly anchored nano-objects, for which nanoscale electrical characterization is highly demanded and often proves to be a challenging task in contact mode. Compared with the state of the art concerning less aggressive solutions for AFM electrical imaging, our technique brings a significantly wider range of resistance measurement (over 10 decades) without any manual switching, which is a major advantage for the characterization of materials with large on-sample resistance variations. After describing the basics of the set-up, we report on preliminary investigations focused on academic samples of self-assembled monolayers with various thicknesses as a demonstrator of the imaging capabilities of our instrument, from qualitative and semi-quantitative viewpoints. Then two application examples are presented, regarding an organic photovoltaic thin film and an array of individual vertical carbon nanotubes. Both attest the relevance of the technique for the control and optimization of technological processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Measurements of differential Z boson production cross sections in proton-proton collisions at $\sqrt{s}$ = 13 TeV

Measurements are presented of the differential cross sections for Z bosons produced in proton-proton collisions at $\sqrt{s} =$ 13 TeV and decaying to muons and electrons. The data analyzed were collected in 2016 with the CMS detector at the LHC and correspond to an integrated luminosity of 35.9 fb$^{-1}$. The measured fiducial inclusive product of cross section and branching fraction agrees with next-to-next-to-leading order quantum chromodynamics calculations. Differential cross sections of the transverse momentum $p_\mathrm{T}$, the optimized angular variable $\phi^*_\eta$, and the rapidity of lepton pairs are measured. The data are corrected for detector effects and compared to theoretical predictions using fixed order, resummed, and parton shower calculations. The uncertainties of the measured normalized cross sections are smaller than 0.5% for $\phi^*_\eta <$ 0.5 and for $p_\mathrm{T}^\mathrm{Z} <$ 50 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Characterization of Multianode Photomultiplier Tubes for use in the CLAS12 RICH detector

In this work, we present results of the detailed study of several hundred Hamamatsu H12700 Multianode Photomultiplier Tubes (MaPMTs), characterizing their response to the Cherenkov light photons in the second Ring Imaging Cherenkov detector, a part of the CLAS12 upgrade at Jefferson Lab. The total number of pixels studied was 25536. The single photoelectron spectra were measured for each pixel at different high voltages and light intensities of the laser test setup. Using the same dedicated front-end electronics as in the first RICH detector, the setup allowed us to characterize each pixel’s properties such as gain, quantum efficiency, signal crosstalk between neighboring pixels, and determine the signal threshold values to optimize their efficiency to detect Cherenkov photons. A recently published state-of-the-art mathematical model, describing photon detector response functions measured in low light conditions, was extended to include the description of the crosstalk contributions to the spectra. The database of extracted parameters will be used for the final selection of the MaPMTs, their arrangement in the new RICH detector, and the optimization of the operational settings of the front-end electronics. The results show that the characteristics of the H12700 MaPMTs satisfy our requirements for the position-sensitive single photoelectron detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries

High throughput, comprehensive, and confident identifications of metabolites and other chemicals in biological and envi-ronmental samples will revolutionize our understanding of the role of these intriguing and chemically diverse molecules in biological systems. Despite recent technological advances, a metabolomics study still results in the detection of a dispropor-tionate number of features than cannot be confidently assigned to a chemical structure. This inadequacy is driven by the sin-gle most significant limitation in metabolomics: the reliance on reference libraries constructed through the analysis of au-thentic reference chemicals and the limited commercial availability of these compounds. To this end, we have developed the in silico chemical library engine (ISiCLE), a high-performance computing-friendly cheminformatics workflow for generating chemical properties. In the instantiation described here, we predict probable three-dimensional molecular conformers (i.e. conformational isomers) using chemical identifiers as input, from which collision cross sections (CCS) are derived. The ap-proach employs state-of-the-art first-principles simulation, distinguished by use of molecular dynamics, quantum chemistry, and ion mobility calculations to generate predictions, all without training data. Importantly, optimization of ISiCLE includ-ed a refactoring of the popular MOBCAL code for trajectory-based mobility calculations, improving its computational effi-ciency by over two orders of magnitude. Calculated CCS values were validated against 1,983 experimental CCS values and compared to previously reported CCS calculation approaches. Average CCS calculation absolute error is 3.2% with standard deviation 3.1%. An online database is introduced for sharing both calculated and experimental CCS values (metabolom-ics.pnnl.gov), initially including a CCS library with over 0.8M entries. Finally, three successful applications of molecule characterization using calculated CCS are described, including the identification of an environmental degradation product, the separation of molecular isomers, and the decoding of complex blinded mixtures of exposure chemicals. This work represents a promising method to address the limitations of small molecule identification, and offers alternatives to standards-based chemical identification amenable to high-performance computation.

metabolomics, standards-free, collision cross sect↗
DOE OSTI2021

Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

Here we present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure calculations using tensor core units. A performance of over 100 teraFLOPs is achieved for half-precision floating point operations on Nvidia’s A100 tensor core units. The second-order recursive Fermi-operator scheme is formulated in terms of a generalized, differentiable deep neural network structure, which solves the quantum mechanical electronic structure problem. We demonstrate how this network can be accelerated by optimizing the weight and bias values to substantially reduce the number of layers required for convergence. We also show how this machine learning approach can be used to optimize the coefficients of the recursive Fermi-operator expansion to accurately represent the fractional occupation numbers of the electronic states at finite temperatures.

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

Investigations of Uranyl Fluoride Sesquihydrate (UO 2 F 2 ·1.57H 2 O): Combining 19 F Solid-State MAS NMR Spectroscopy and GIPAW Chemical Shift Calculations

High-resolution 19 F magic angle spinning (MAS) NMR spectra were obtained for the uranium-bearing solid, uranyl fluoride (UO 2 F 2 ·1.57H 2 O). While there are seven distinct crystallographic fluorine sites, the 19 F NMR spectrum reveals six peaks at -33.3, 9.1, 25.7, 33.0, 39.0, and 48.2 ppm, with the peak at 33.0 ppm twice the intensity of all the others and therefore corresponding to two sites. To assign the peaks in the experimental spectra to crystallographic sites, 19 F chemical shifts were calculated by using the GIPAW (Gauge Including Projector Augmented Waves) plane-wave pseudopotential approach for a DFT-optimized crystal structure. The peak assignments from DFT are consistent with 2D double-quantum (DQ) 19 F MAS NMR experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Super-resolution Imaging of Plasmonic Near-Fields: Overcoming Emitter Mislocalizations

Plasmonic nano-objects have shown great potential in enhancing applications like biological/chemical sensing, light harvesting and energy transfer, and optical/quantum computing. Therefore, an extensive effort has been vested in optimizing plasmonic systems and exploiting their field enhancement properties. Super-resolution imaging with quantum dots (QDs) is a promising method to probe plasmonic near-fields but is hindered by the distortion of the QD radiation pattern. Here, we investigate the interaction between QDs and “L-shaped” gold nanoantennas and demonstrate both theoretically and experimentally that this strong interaction can induce polarization-dependent modifications to the apparent QD emission intensity, polarization, and localization. Based on FDTD simulations and polarization-modulated single-molecule microscopy, we show that the displacement of the emitter’s localization is due to the position-dependent interference between the emitter and the induced dipole, and can be up to 100 nm. Our results help pave a pathway for higher precision plasmonic near-field mapping and its underlying applications.

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

Rotaxane rings promote oblique packing and extended lifetimes in DNA-templated molecular dye aggregates

Abstract Molecular excitons play a central role in natural and artificial light harvesting, organic electronics, and nanoscale computing. The structure and dynamics of molecular excitons, critical to each application, are sensitively governed by molecular packing. Deoxyribonucleic acid (DNA) templating is a powerful approach that enables controlled aggregation via sub-nanometer positioning of molecular dyes. However, finer sub-Angstrom control of dye packing is needed to tailor excitonic properties for specific applications. Here, we show that adding rotaxane rings to squaraine dyes templated with DNA promotes an elusive oblique packing arrangement with highly desirable optical properties. Specifically, dimers of these squaraine:rotaxanes exhibit an absorption spectrum with near-equal intensity excitonically split absorption bands. Theoretical analysis indicates that the transitions are mostly electronic in nature and only have similar intensities over a narrow range of packing angles. Compared with squaraine dimers, squaraine:rotaxane dimers also exhibit extended excited-state lifetimes and less structural heterogeneity. The approach proposed here may be generally useful for optimizing excitonic materials for a variety of applications ranging from solar energy conversion to quantum information science.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Luminescent MOFs (LMOFs): recent advancement towards a greener WLED technology

The replacement of traditional incandescent, halogen and fluorescent lamps by white light emitting diodes (WLEDs) is expected to reduce the global electricity consumption by one-third by 2030, according to the US Department of Energy. The current WLED technology uses rare-earth element (REE) based phosphor materials, which, not only is cost-intensive but also constitutes an environmental concern. Hence, researchers are in a quest for a new-generation of opto-electronic materials that can replace the conventional phosphors in WLEDs and thus aim towards a cleaner and more energy efficient lighting technology for the future. Luminescent metal–organic frameworks (LMOFs) have recently emerged as a new sub-class of MOFs which have demonstrated enormous potential for applications in sensing, imaging, optoelectronics and in solid-state lighting (SSL) technology. LMOFs could be game changers as lighting phosphors due to advantages such as high luminescence quantum yield, tunable excitation and emission which can be achieved by rational design and optimization of metal centers, linkers, and the guest molecules, facile fabrication into devices, and structural robustness. These clear advantageous features of LMOFs make them score over other contemporary materials, and enable them to be futuristic phosphor materials for WLED technology. Here, in this feature article, we will provide an overview of the most recent developments of LMOF-based phosphor materials for SSL with a special focus on WLED technology. The emphasis will be centered around REE-free LMOFs, as the aim is to direct the attention of the readers towards a more viable and greener lighting technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

On the ground state calculation of a many-body system using a self-consistent basis and quasi-Monte Carlo: An application to water hexamer

Given a quantum many-body system, the Self-Consistent Phonons (SCP) method provides an optimal harmonic approximation by minimizing the free energy. In particular, the SCP estimate for the vibrational ground state (zero temperature) appears to be surprisingly accurate. We explore the possibility of going beyond the SCP approximation by considering the system Hamiltonian evaluated in the harmonic eigenbasis of the SCP Hamiltonian. It appears that the SCP ground state is already uncoupled to all singly- and doubly-excited basis functions. So, in order to improve the SCP result at least triply-excited states must be included, which then reduces the error in the ground state estimate substantially. For a multidimensional system two numerical challenges arise, namely, evaluation of the potential energy matrix elements in the harmonic basis, and handling and diagonalizing the resulting Hamiltonian matrix, whose size grows rapidly with the dimensionality of the system. Using the example of water hexamer we demonstrate that such calculation is feasible, i.e., constructing and diagonalizing the Hamiltonian matrix in a triply-excited SCP basis, without any additional assumptions or approximations. Our results indicate particularly that the ground state energy differences between different isomers (e.g., cage and prism) of water hexamer are already quite accurate within the SCP approximation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗