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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Efficiently embedding QUBO problems on adiabatic quantum computers

Adiabatic quantum computers like the D-Wave 2000Q can approximately solve the QUBO problem, which is an NP-hard problem, and have been shown to outperform classical computers on several instances. Solving the QUBO problem literally means solving virtually any NP-hard problem like the traveling salesman problem, airline scheduling problem, protein folding problem, genotype imputation problem, thereby enabling significant scientific progress, and potentially saving millions/billions of dollars in logistics, airlines, healthcare and many other industries. Yet, before QUBO problems are solved on quantum computers, they must be embedded (or compiled) onto the hardware of quantum computers, which in itself is a very hard problem. Here, we propose an efficient embedding algorithm, that lets us embed QUBO problems fast, uses less qubits and gets the objective function value close to the global minimum value. We then compare the performance of our embedding algorithm to that of D-Wave’s embedding algorithm, which is the current state of the art, and show that our embedding algorithm convincingly outperforms D-Wave’s embedding algorithm. Our embedding approach works with perfect Chimera graphs, i.e., Chimera graphs with no missing qubits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligence applications. Tensor cores provide extraordinary computational speed and energy efficiency but with the caveat that they were designed for tensor contractions (matrix–matrix multiplications) using only low-precision floating-point operations. Despite this perceived limitation, we demonstrate how tensor cores can be applied with high efficiency to the challenging and numerically sensitive problem of quantum-based Born–Oppenheimer molecular dynamics, which requires highly accurate electronic structure optimizations and conservative force evaluations. The interatomic forces are calculated on-the-fly from an electronic structure that is obtained from a generalized deep neural network, where the computational structure naturally takes advantage of the exceptional processing power of the tensor cores and allows for high performance in excess of 100 Tflops on a single Nvidia A100 GPU. Stable molecular dynamics trajectories are generated using the framework of extended Lagrangian Born–Oppenheimer molecular dynamics, which combines computational efficiency with long-term stability, even when using approximate charge relaxations and force evaluations that are limited in accuracy by the numerically noisy conditions caused by the low-precision tensor core floating-point operations. A canonical ensemble simulation scheme is also presented, where the additional numerical noise in the calculated forces is absorbed into a Langevin-like dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals

Highly emissive organic molecular crystals find applications in several areas, such as organic electronics, solar cells, and sensors. Understanding the excited-state mechanisms underlying these applications is essential for optimizing and controlling them effectively. Exciton models coupled with nonadiabatic dynamics, particularly quantum dynamics, provide crucial insights into photochemical and photophysical processes in molecular crystals. Nevertheless, there remains a lack of general tools and automated workflows to facilitate such simulations. In this paper, we present a computational strategy to investigate the photoactivated dynamics of organic molecular crystals, bridging methodologies traditionally used for molecular systems and materials science, with a particular focus on the interplay between local excitations and charge transfer (CT) processes. We have implemented an interface between the fromage and Overdia programs, enabling the construction of vibronic Hamiltonians for molecular crystals within an excited-state ONIOM(QM:QM′) framework, incorporating long-range electrostatics through a RESP-based Ewald summation. Fragment-based diabatization provides a route to quantum dynamics simulations in weak-to-intermediate coupling regimes. The method was applied to the photophysics of dibenzo[g,p]chrysene (DBC) crystals using time-dependent DFT. The fromage/ Overdia interface was employed to compute the couplings of local excitations and CT states for 18 unique DBC dimers in the crystal and to quantify the influence of electrostatic embedding, which was found to be modest (10−20%). Simulations on π-stacked dimers reproduced the small red shift observed experimentally from solution to crystal, attributed to electronic interactions among fixed monomers rather than crystal electrostatics. Quantum dynamics simulations revealed ultrafast population transfer from bright local excitations to CT states. This approach establishes a robust framework linking molecular and solid-state excited-state dynamics, with potential applications for studying excitations, defects, and impurities in molecular crystals.

Crystals↗
DOE OSTI2024

Imaging the Meissner effect in hydride superconductors using quantum sensors

By directly altering microscopic interactions, pressure provides a powerful tuning knob for the exploration of condensed phases and geophysical phenomena. Here, the megabar regime represents an interesting frontier, in which recent discoveries include high-temperature superconductors, as well as structural and valence phase transitions. However, at such high pressures, many conventional measurement techniques fail. Here we demonstrate the ability to perform local magnetometry inside a diamond anvil cell with sub-micron spatial resolution at megabar pressures. Our approach uses a shallow layer of nitrogen-vacancy colour centres implanted directly within the anvil; crucially, we choose a crystal cut compatible with the intrinsic symmetries of the nitrogen-vacancy centre to enable functionality at megabar pressures. We apply our technique to characterize a recently discovered hydride superconductor, CeH 9 . By performing simultaneous magnetometry and electrical transport measurements, we observe the dual signatures of superconductivity: diamagnetism characteristic of the Meissner effect and a sharp drop of the resistance to near zero. By locally mapping both the diamagnetic response and flux trapping, we directly image the geometry of superconducting regions, showing marked inhomogeneities at the micron scale. Our work brings quantum sensing to the megabar frontier and enables the closed-loop optimization of superhydride materials synthesis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Concept and realization of unmanned aerial system with different modes of operation

In this paper we describe the development process of unmanned aerial system, its mechanical components, electronics and software solutions. During the stage of design, we have formulated some necessary requirements for the multirotor vehicle and ground control station in order to build an optimal system which can be used for the reconnaissance missions. Platform is controlled by use of the ground control station (GCS) and has possibility of accomplishing video based observation tasks. In order to fulfill this requirement the on-board payload consists of mechanically stabilized camera augmented with machine vision algorithms to enable object tracking tasks. Novelty of the system are four modes of flight, which give full functionality of the developed UAV system. Designed ground control station is consisted not only of the application itself, but also a built-in dedicated components located inside the chassis, which together creates an advanced UAV system supporting the control and management of the flight. Mechanical part of quadrotor is designed to ensure its robustness while meeting objectives of minimizing weight of the platform. Finally the designed electronics allows for implementation of control and estimation algorithms without the needs for their excessive computational optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Design and fabrication of non silicon substrate based MEMS energy harvester for arbitrary surface applications

Internet of Things (IoT) uses MEMS sensor nodes and actuators to sense and control objects through Internet. IOT deploys millions of chemical battery driven sensors at different locations which are not reliable many times because of frequent requirement of charging & battery replacement in case of underground laying, placement at harsh environmental conditions, huge count and difference between demand (24 % per year) and availability (energy density growing rate 8% per year). Energy harvester fabricated on silicon wafers have been widely used in manufacturing MEMS structures. These devices require complex fabrication processes, costly chemicals & clean room. In addition to this silicon wafer based devices are not suitable for curved surfaces like pipes, human bodies, organisms, or other arbitrary surface like clothes, structure surfaces which does not have flat and smooth surface always. Therefore, devices based on rigid silicon wafers are not suitable for these applications. Flexible structures are the key solution for this problems. Energy transduction mechanism generates power from free surrounding vibrations or impact. Sensor nodes application has been purposefully selected due to discrete power requirement at low duty cycle. Such nodes require an average power budget in the range of about 0.1 microwatt to 1 mW over a period of 3-5 seconds. Energy harvester is the best alternate source in contrast with battery for sensor node application. Novel design of Energy Harvester based on cheapest flexible non silicon substrate i.e. cellulose acetate substrate have been modeled, simulated and analyzed on COMSOL multiphysics and fabricated using sol-gel spin coating setup. Single cantilever based harvester generates 60-75 mV peak electric potential at 22Hz frequency and approximately 22 µW power at 1K-Ohm load. Cantilever array can be employed for generating higher voltage by replicating this structure. This work covers design, optimization, fabrication of harvester and schottky diodes based voltage multiplier.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Controlling error orientation to improve quantum algorithm success rates

The success probability of a quantum algorithm constructed from noisy quantum gates cannot be accurately predicted from single-parameter metrics that compare noisy and ideal gates. We illustrate this concept by examining a system with coherent errors and comparing algorithm success rates for different choices of two-qubit gates that are constructed from composite pulse sequences, where the residual gate errors are related by a unitary transformation. As a result, all of the sequences have the same error relative to the ideal gate under any distance measure that is invariant under unitary transformations. However, the circuit success can vary dramatically by choosing error orientations that do not affect the final outcome and error orientations that cancel between conjugate controlled-nots, as demonstrated here with Clifford circuits, compiled Toffoli gates, and quantum simulation algorithms. Furthermore, the results point to the utility of both minimizing the error and optimizing the error direction and also to the advantages of using multiple control sequences for the same gate type within a single algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Development of an Optical Library for Coevaporated CdSe x Te 1– x

The conversion efficiency of CdTe solar cells may be improved by bandgap engineering, i.e., changing the bandgap value through the addition of Se in the absorber. The Se alloying enables a short-circuit current density improvement, as it leads to a bandgap energy value decrease. Furthermore, it has been associated with increased minority carrier lifetimes, assuring high open-circuit voltage values. An Se gradient profile control can further optimize the solar cell performance. Thus, an optical model baseline of the CdSe x Te 1–x (CST) compound was developed. Spectroscopic ellipsometry measurements were conducted to accurately extract the optical constants of ten CST layers deposited through coevaporation with x varying from 0 to 1. Using the measured dielectric function spectra from the discrete CST layers with varying x, and considering the composition-induced shift in the critical point energies, an energy-shift model was employed to develop the accurate optical library for the CST compound for any x value to provide data for future modeling and optimization. Furthermore, the library accuracy was validated through optical simulations of the quantum efficiency of a graded CST solar cell using the finite-difference time-domain method by replicating the Se profile in the absorber layer measured through secondary ion mass spectrometry.

14 SOLAR ENERGY↗
DOE OSTI2016

SU-F-T-145: Modeling of a Proton Pencil Beam Partially Blocked by a Collimator

Purpose: To develop a mathematical model of the fluence distribution of a proton pencil beam that is partially blocked by a collimator. Methods: In one dimension, an exact analytical solution of the proton distribution behind a collimator edge was derived, taking the beam’s phase space, the edge position, and the scattering downstream of the collimator as input. Extension to two dimensions was achieved using a Clarkson-like Method: determine the radial distances from each calculation point to the collimator outline, calculate the beam’s phase space in the direction of each radial line, apply the one-dimensional model along each radial line, and sum the contributions. A Matlab implementation of the full model produced high-resolution distributions with relatively short calculation times (of about 2 ms per calculation point). The model was validated by comparison to Monte Carlo simulations for select pencil beam phase space distributions and collimator shapes. Results: Agreement between model and simulation confirm the exact mathematical solution of the one-dimensional model. In two dimensions the agreement is reasonable, but not exact, due to the approximations introduced in the Clarkson-like method. Conclusion: A model has been developed and validated that gives the lateral fluence distribution of a pencil beam beyond a collimator. Notably, this model does not include free parameters and the final fluence is completely determined by the phase space parameters of the beam, already existing in the treatment planning system, as well as both axial and lateral position of the aperture edge. As such, it can be incorporated in a full pencil-beam dose calculation algorithm allowing for the modeling of field-specific collimators in proton pencil beam scanning and, potentially, the optimization of collimator shape and/or pencil phase space in addition to the customary spot weight optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Modeling of dodecagonal quasicrystal lattices

We consider a method for constructing dodecagonal quasi-lattices, which involves the recurrent multiplication of the initial group of sites that are vertices of a regular dodecagon. The algorithm of modeling of reciprocal lattices of dodecagonal quasicrystals has been analyzed. The proposed modeling method is compared with the traditional projection method. We have performed indexing of the diffraction pattern from dodecagonal quasicrystals, which is analogous to indexing proposed by Cahn for icosahedral quasicrystals. The ambiguity of the choice of the basis vectors of the quasicrystal reciprocal lattice has been considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

MemHC: An Optimized GPU Memory Management Framework for Accelerating Many-body Correlation

The many-body correlation function is a fundamental computation kernel in modern physics computing applications, e.g., Hadron Contractions in Lattice quantum chromodynamics (QCD). This kernel is both computation and memory intensive, involving a series of tensor contractions, and thus usually runs on accelerators like GPUs. Existing optimizations on many-body correlation mainly focus on individual tensor contractions (e.g., cuBLAS libraries and others). In contrast, this work discovers a new optimization dimension for many-body correlation by exploring the optimization opportunities among tensor contractions. More specifically, it targets general GPU architectures (both NVIDIA and AMD) and optimizes many-body correlation’s memory management by exploiting a set of memory allocation and communication redundancy elimination opportunities: first, GPU memory allocation redundancy: the intermediate output frequently occurs as input in the subsequent calculations; second, CPU-GPU communication redundancy: although all tensors are allocated on both CPU and GPU, many of them are used (and reused) on the GPU side only, and thus, many CPU/GPU communications (like that in existing Unified Memory designs) are unnecessary; third, GPU oversubscription: limited GPU memory size causes oversubscription issues, and existing memory management usually results in near-reuse data eviction, thus incurring extra CPU/GPU memory communications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Control of simulation of a particle accelerator as a spatially distributed system

The work deals with the construction of strategy for finding optimal control of systems for spatially distributed systems on an example of problems in physics beams. The suggested approach is based on use of exact and approximate invariants as a controlling mechanism for control of modelling process of beam lines. The classical problem of optimal control of similar systems as an optimal control problem is formulated in a functional space. This approach is based on algebraic methods Lie and the corresponding matrix formalism that allows you to build not only the formal procedures for finding optimal solutions, but also provide the necessary constructive computational procedures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Counterdiabatic Driving with Performance Guarantees

Counterdiabatic (CD) driving has the potential to speed up adiabatic quantum state preparation by suppressing unwanted excitations. However, existing approaches either require intractable classical computations or are based on approximations that do not have performance guarantees. We propose and analyze a nonvariational, system-agnostic CD expansion method and analytically show that it converges exponentially quickly in the expansion order. In finite systems, the required resources scale inversely with the spectral gap, which we argue is asymptotically optimal. To extend our method to the thermodynamic limit and suppress errors stemming from high-frequency transitions, we leverage finite-time adiabatic protocols. In particular, we show that a time determined by the quantum speed limit is sufficient to prepare the desired ground state, without the need to optimize the adiabatic trajectory. Numerical tests of our method on the quantum Ising chain show that our method can outperform state-of-the-art variational CD approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Energy transfer between a passing vortex ring and a flexible plate in an ideal quiescent fluid

Recent advancements in highly deformable smart materials have lead to increasing interest in small-scale energy harvesting research for powering low consumption electronic devices. One such recent experimental study by Goushcha et al. explored energy harvesting from a passing vortex ring by a cantilevered smart material plate oriented parallel to and offset from the path of the ring in an otherwise quiescent fluid. The present study focuses on modeling this experimental study using potential flow to facilitate optimization of the energy extraction from the passing ring to raise the energy harvesting potential of the device. The problem is modeled in two-dimensions with the vortex ring represented as a pair of counter-rotating free vortices. Vortex pair parameters are determined to match the convection speed of the ring in the experiments, as well as the imposed pressure loading on the plate. The plate is approximated as a Kirchhoff-Love plate and represented as a finite length vortex sheet in the fluid domain. The analytical model matches experimental measurements, including the tip displacement, the integrated force along the entire plate length as a function of vortex ring position, and the pressure along the plate. The potential flow solution is employed in a parametric study of the governing dimensionless parameters in an effort to guide the selection of plate properties for optimal energy harvesting performance. Results of the study indicate an optimal set of plate properties for a given vortex ring configuration, in which the time-scale of vortex advection matches that of the plate vibration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Bandgap optimization of two-dimensional photonic crystals using semidefinite programming and subspace methods

In this paper, we consider the optimal design of photonic crystal structures for two-dimensional square lattices. The mathematical formulation of the bandgap optimization problem leads to an infinite-dimensional Hermitian eigenvalue optimization problem parametrized by the dielectric material and the wave vector. To make the problem tractable, the original eigenvalue problem is discretized using the finite element method into a series of finite-dimensional eigenvalue problems for multiple values of the wave vector parameter. The resulting optimization problem is large-scale and non-convex, with low regularity and non-differentiable objective. By restricting to appropriate eigenspaces, we reduce the large-scale non-convex optimization problem via reparametrization to a sequence of small-scale convex semidefinite programs (SDPs) for which modern SDP solvers can be efficiently applied. Numerical results are presented for both transverse magnetic (TM) and transverse electric (TE) polarizations at several frequency bands. The optimized structures exhibit patterns which go far beyond typical physical intuition on periodic media design.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Enhancing the light extraction efficiency of AlGaN deep ultraviolet light emitting diodes by using nanowire structures

The performance of conventional AlGaN deep ultraviolet light emitting diodes has been limited by the extremely low light extraction efficiency (<10%), due to the unique transverse magnetic (TM) polarized light emission. Here, we show that, by exploiting the lateral side emission, the extraction efficiency of TM polarized light can be significantly enhanced in AlGaN nanowire structures. Using the three-dimensional finite-difference time domain simulation, we demonstrate that the nanowire structures can be designed to inhibit the emission of guided modes and redirect trapped light into radiated modes. A light extraction efficiency of more than 70% can, in principle, be achieved by carefully optimizing the nanowire size, nanowire spacing, and p-GaN thickness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Entanglement of mechanical oscillators coupled to a nonequilibrium environment

Recent experiments aim at cooling nanomechanical resonators to the ground state by coupling them to nonequilibrium environments in order to observe quantum effects such as entanglement. This raises the general question of how such environments affect entanglement. Here we show that there is an optimal dissipation strength for which the entanglement between two coupled oscillators is maximized. Our results are established with the help of a general framework of exact quantum Langevin equations valid for arbitrary bath spectra, in and out of equilibrium. We point out why the commonly employed Lindblad approach fails to give even a qualitatively correct picture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗