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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 OSTI2023

Quantum Noise Spectroscopy of Dynamical Critical Phenomena

The transition between distinct phases of matter is characterized by the nature of fluctuations near the critical point. We demonstrate that noise spectroscopy can not only diagnose the presence of a phase transition, but can also determine fundamental properties of its criticality. In particular, by analyzing a scaling collapse of the decoherence profile, one can directly extract the critical exponents of the transition and identify its universality class. Our approach naturally captures the presence of conservation laws and distinguishes between classical and quantum phase transitions. In the context of quantum magnetism, our proposal complements existing techniques and provides a novel toolset optimized for interrogating two-dimensional magnetic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces

Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way and, therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational self-consistent field theory fails. One of their most prominent applications in quantum chemistry is the exploration of potential energy surfaces. This includes the optimization of molecular geometries, such as equilibrium geometries and conical intersections and on-the-fly photodynamics simulations, both of which depend heavily on the ability of the method to properly explore the potential energy surface. Because such applications require nuclear gradients and derivative couplings, the availability of analytical nuclear gradients greatly enhances the scope of quantum chemical methods. This review focuses on the developments and advances made in the past two decades. A detailed account of the analytical nuclear gradient and derivative coupling theories is presented. Emphasis is given to the software infrastructure that allows one to make use of these methods. Notable applications of multireference electron correlation methods to chemistry, including geometry optimizations and on-the-fly dynamics, are summarized at the end followed by a discussion of future prospects.

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

Atomically Precise Manufacturing for 2D-Designed Materials

The primary purpose of this program was to develop atomically precise fabrication techniques for semiconductor systems that places dopant atoms in a single buried (100) atomic plane in silicon with near atomic precision to create unprecedented structures that can be used for a wide variety of quantum experiments, devices, and potentially designer quantum materials. The potential impacts on reducing industrial energy use are many: 1) optimized and more energy efficient industrial processes via more efficient computational approaches, 2) dramatically improved materials for industrial use including higher critical-temperature superconductors eliminating losses in electrical transmission, 3) the better understanding of quantum chemistry via Analog Quantum Simulation(AQS) in the near term and universal quantum computing in the longer term that will lead to new industrial processes with smaller or zero production of greenhouse gases.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Enhanced current collection in 1.7 eV GaInAsP solar cells grown on GaAs by metalorganic vapor phase epitaxy

Quaternary GaInAsP solar cells with a bandgap of ~1.7 eV offer an attractive Al-free alternative to AlGaAs solar cells for integration in next generation of III-V multijunction solar cells with five or more junctions. Development of a high quality 1.7 eV solar cell is also highly sought for III-V/Si tandem solar cells. In this work, we systematically investigate the impact of varying base thicknesses and doping concentrations on the carrier collection and performance of 1.7 eV GaInAsP solar cells. The photoresponse of these cells is found to be very sensitive to p-type zinc doping concentration in the base layer. Prototype 1.7 eV GaInAsP n-i-p solar cell designs are demonstrated that leverage enhanced depletion width as an effective method to achieve peak quantum efficiency exceeding 90%. We also show the importance of optimal i-layer thickness as a critical parameter to reduce the drop in fill-factor (FF) due to field-aided collection. Furthermore, we demonstrate substantial improvement in the cell performance when the GaInAsP base layer is grown at 650 degrees C instead of 600 degrees C. The best GaInAsP solar cell (Eg ~ 1.65 eV) in this study achieved JSC of 21.1 mA/cm 2 , VOC of 1.18 V, FF of 83.8%, and an efficiency of 20.8 +/- 1% under AM1.5D spectrum (21.5 +/- 1% under AM1.5G spectrum). Finally, these results highlight the potential of Al-free GaInAsP solar cells for integration in the next generation of III-V multijunction solar cells.

14 SOLAR ENERGY↗
DOE OSTI2011

Scavenging quantum information: Multiple observations of quantum systems

Given an unknown state of a qudit that has already been measured optimally, can one still extract any information about the original unknown state? Clearly, after a maximally informative measurement, the state of the system collapses into a postmeasurement state from which the same observer cannot obtain further information about the original state of the system. However, the system still encodes a significant amount of information about the original preparation for a second observer who is unaware of the actions of the first one. We study how a series of independent observers can obtain, or can scavenge, information about the unknown state of a system (quantified by the fidelity) when they sequentially measure it. We give closed-form expressions for the estimation fidelity when one or several qudits are available to carry information about the single-qudit state, and we study the classical limit when an arbitrarily large number of observers can obtain (nearly) complete information on the system. In addition to the case where all observers perform most informative measurements, we study the scenario where a finite number of observers estimates the state with equal fidelity, regardless of their position in the measurement sequence and the scenario where all observers use identical measurement apparatuses (up to a mutually unknown orientation) chosen so that a particular observer's estimation fidelity is maximized.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Computing an Optimal Entanglement Path with Throughput and Fidelity Considerations

Entanglement distribution is a core function of quantum networks essential for operations including teleportation, distributed quantum sensing, and multisite computation. Entanglement throughput and fidelity are two critical performance measures that depend on the quantum transmission along the links and swapping operations at the repeaters along the path. We study the problem of computing a end-to-end entanglement path that satisfies both fidelity and throughput requirements, leveraging qubit buffers at the nodes and considering the sequential swapping order. We show that the general problem of simultaneously satisfying both metrics to be NP-hard, and develop an algorithm to maximize throughput subject to a given fidelity threshold. We introduce the concepts of entanglement probability distribution and path domination and exploit them in the design of our algorithm. Extensive numerical results show that our algorithm can find optimal solutions in networks with thousands of nodes in less than a second. We also describe practical and possible implementation aspects of this algorithm in terms of devices and architecture support.

Xue, Guoliang [Arizona State University]↗
DOE OSTI2024

Efficient Mixed-Precision Matrix Factorization of the Inverse Overlap Matrix in Electronic Structure Calculations with AI-Hardware and GPUs

In recent years, a new kind of accelerated hardware has gained popularity in the artificial intelligence (AI) community which enables extremely high-performance tensor contractions in reduced precision for deep neural network calculations. In this article, we exploit Nvidia Tensor cores, a prototypical example of such AI-hardware, to develop a mixed precision approach for computing a dense matrix factorization of the inverse overlap matrix in electronic structure theory, S –1 . This factorization of S –1 , written as ZZT = S –1 , is used to transform the general matrix eigenvalue problem into a standard matrix eigenvalue problem. Here we present a mixed precision iterative refinement algorithm where Z is given recursively using matrix–matrix multiplications and can be computed with high performance on Tensor cores. To understand the performance and accuracy of Tensor cores, comparisons are made to GPU-only implementations in single and double precision. Additionally, we propose a nonparametric stopping criteria which is robust in the face of lower precision floating point operations. The algorithm is particularly useful when we have a good initial guess to Z, for example, from previous time steps in quantum-mechanical molecular dynamics simulations or from a previous iteration in a geometry optimization.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bayesian optimization of PYTHIA 8 tunes

A new tune (set of model parameters) is found for the six most important parameters of the PYTHIA 8 final state parton shower and hadronization model using Bayesian optimization. The tune fits the Large Electron-Positron collider (LEPI) data from ALEPH better than the default tune in PYTHIA 8. To the best of our knowledge, we present the most comprehensive application of Bayesian optimization to the tuning of a parton shower and hadronization model using the LEPI data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

TU-F-18A-08: Effect of Quantum Detection Efficiency and Energy Bin Selection On Contrast-To-Noise-Ratio for Energy-Resolved Photon-Counting Detectors

Purpose: Energy-resolved photon-counting detectors have the capability to discriminate photons according to their energies. By using optimal energy weighting factors, the contrast-to-noise-ratio (CNR) of the reconstructed image can be improved. In this work, we investigate how quantum detection efficiency (QDE) affects the determination of the optimal energy threshold bins, and therefore the CNR improvement of photon-counting detectors. Methods: In this simulation study a photon-counting detector, based on Silicon (Si), was investigated. A task-oriented algorithm was used to determine the optimal energy bin setting in order to maximize CNR. Projection-based and Image-based energy weighting techniques were implemented. A 13 mm PMMA phantom with two contrast materials, hydroxyapatite (HA) and iodine (I), at different concentrations (100, 200, and 300 mg/mL for HA and 2, 4, and 8 mg/mL for I) was used. TASMIP algorithm was used to generate the spectrum with 2.7 mm Al filter. Different tube voltages, number of energy bins, and bin widths were investigated. Different thicknesses of Si were also investigated to determine the QDE effect on CNR. Results: CNR increased as the detector material thickness increased until it reached 30 mm for Si thickness such that the CNR value was near to the value predicted by an ideal detector. Also, the results indicated that the improvement of CNR due to the QDE is task-dependent when comparing weighted images to photon-counting images. For hydroxyapatite the improvement is approximately 20%, whereas for iodine it is less than 10%. Conclusion: The results showed that the improvement of CNR for an energy-resolved photon-counting detector is highly task-dependent when QDE is taken into account.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2011

Final report on LDRD project : narrow-linewidth VCSELs for atomic microsystems.

Vertical-cavity surface-emitting lasers (VCSELs) are well suited for emerging photonic microsystems due to their low power consumption, ease of integration with other optical components, and single frequency operation. However, the typical VCSEL linewidth of 100 MHz is approximately ten times wider than the natural linewidth of atoms used in atomic beam clocks and trapped atom research, which degrades or completely destroys performance in those systems. This report documents our efforts to reduce VCSEL linewidths below 10 MHz to meet the needs of advanced sub-Doppler atomic microsystems, such as cold-atom traps. We have investigated two complementary approaches to reduce VCSEL linewidth: (A) increasing the laser-cavity quality factor, and (B) decreasing the linewidth enhancement factor (alpha) of the optical gain medium. We have developed two new VCSEL devices that achieved increased cavity quality factors: (1) all-semiconductor extended-cavity VCSELs, and (2) micro-external-cavity surface-emitting lasers (MECSELs). These new VCSEL devices have demonstrated linewidths below 10 MHz, and linewidths below 1 MHz seem feasible with further optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Iterative subspace algorithms for finite-temperature solution of Dyson equation

One-particle Green’s functions obtained from the self-consistent solution of the Dyson equation can be employed in the evaluation of spectroscopic and thermodynamic properties for both molecules and solids. However, typical acceleration techniques used in the traditional quantum chemistry self-consistent algorithms cannot be easily deployed for the Green’s function methods because of a non-convex grand potential functional and a non-idempotent density matrix. Moreover, the optimization problem can become more challenging due to the inclusion of correlation effects, changing chemical potential, and fluctuations of the number of particles. In this paper, we study acceleration techniques to target the self-consistent solution of the Dyson equation directly. We use the direct inversion in the iterative subspace (DIIS), the least-squared commutator in the iterative subspace (LCIIS), and the Krylov space accelerated inexact Newton method (KAIN). We observe that the definition of the residual has a significant impact on the convergence of the iterative procedure. Based on the Dyson equation, we generalize the concept of the commutator residual used in DIIS and LCIIS and compare it with the difference residual used in DIIS and KAIN. The commutator residuals outperform the difference residuals for all considered molecular and solid systems within both GW and GF2. For a number of bond-breaking problems, we found that an easily obtained high-temperature solution with effectively suppressed correlations is a very effective starting point for reaching convergence of the problematic low-temperature solutions through a sequential reduction of temperature during calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Imperfect linear-optical photonic gates with number-resolving photodetection

We use the numerical optimization techniques of Uskov et al.[Phys. Rev. A 81, 012303 (2010)] to investigate the behavior of the success rates for Knill-Laflamme-Milburn-style [Knill et al., Nature (London) 409, 46 (2001)] two- and three-qubit entangling gates. The methods are first demonstrated at perfect fidelity and then extended to imperfect gates. We find that as the perfect fidelity condition is relaxed, the maximum attainable success rates increase in a predictable fashion depending on the size of the system, and we compare that rate of increase for several gates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Quantum Tunneling Enabled Self-Assembly of Hydrogen Atoms on Cu(111)

Atomic and molecular self-assembly are key phenomena that underpin many important technologies. Typically, thermally enabled diffusion allows a system to sample many areas of configurational space, and ordered assemblies evolve that optimize interactions between species. Herein we describe a system in which the diffusion is quantum tunneling in nature and report the self-assembly of H atoms on a Cu(111) surface into complex arrays based on local clustering followed by larger scale islanding of these clusters. By scanning tunneling microscope tip-induced scrambling of H atom assemblies, we are able to watch the atomic scale details of H atom self-assembly in real time. The ordered arrangements we observe are complex and very different from those formed by H on other metals that occur in much simpler geometries. We contrast the diffusion and assembly of H with D, which has a much slower tunneling rate and is not able to form the large islands observed with H over equivalent time scales. Using density functional theory, we examine the interaction of H atoms on Cu(111) by calculating the differential binding energy as a function of H coverage. At the temperature of the experiments (5 K), H(D) diffusion by quantum tunneling dominates. The quantum-tunneling-enabled H and D diffusion is studied using a semiclassically corrected transition state theory coupled with density functional theory. This system constitutes the first example of quantum-tunneling-enabled self-assembly, while simultaneously demonstrating the complex ordering of H on Cu(111), a catalytically relevant surface.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

Stochastic level-set method for shape optimisation

We present a new method for stochastic shape optimisation of engineering structures. The method generalises an existing deterministic scheme, in which the structure is represented and evolved by a level-set method coupled with mathematical programming. The stochastic element of the algorithm is built on the methods of statistical mechanics and is designed so that the system explores a Boltzmann–Gibbs distribution of structures. In non-convex optimisation problems, the deterministic algorithm can get trapped in local optima: the stochastic generalisation enables sampling of multiple local optima, which aids the search for the globally-optimal structure. The method is demonstrated for several simple geometrical problems, and a proof-of-principle calculation is shown for a simple engineering structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Quantum algorithms for systems of linear equations inspired by adiabatic quantum computing

We present two quantum algorithms based on evolution randomization, a simple variant of adiabatic quantum computing, to prepare a quantum state |x⟩ that is proportional to the solution of the system of linear equations $A\overrightarrow{x} = \overrightarrow{b}$. The time complexities of our algorithms are O(κ 2 log(κ)/ε) and O(κ log(κ)/ε), where κ is the condition number of A and ε is the precision. Both algorithms are constructed using families of Hamiltonians that are linear combinations of products of A, the projector onto the initial state |b⟩, and single-qubit Pauli operators. The algorithms are conceptually simple and easy to implement. They are not obtained from equivalences between the gate model and adiabatic quantum computing. They do not use phase estimation or variable-time amplitude amplification, and do not require large ancillary systems. We discuss a gate-based implementation via Hamiltonian simulation and prove that our second algorithm is almost optimal in terms of κ. Like previous methods, our techniques yield an exponential quantum speed-up under some assumptions. Our results emphasize the role of Hamiltonian-based models of quantum computing for the discovery of important algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Atomic and Molecular Physics in Strong Fields

In this project, we have investigated a broad range of atomic, molecular, and optical (AMO) processes of current significance in strong-field and ultrafast science and technology. The main goals are to develop new theoretical formalisms and accurate computational methods for ab initio and in-depth non-perturbative study of time-resolved multiphoton quantum dynamics and spectroscopy, very-high-order harmonic generation, optimal control of ultrafast attosecond pulse generation, and resonance-enhanced below threshold harmonics in intense ultrashort laser fields. We have worked on the following projects and we have published 20 top 15 % SCI journal articles during the last 3.5 years (Jan. 1, 2016 to June 30, 2019), including one article in top raking Physical Review Letters, and 3 articles in top ranking (Nature) Scientific Reports, and one Physical Review A article was chosen as Editors’ suggestion paper, etc. (a) Development of new time-dependent methods for accurate and efficient solution of multi-dimensional time-dependent Schrödinger equation and time-dependent density functional theory. (b) Non-perturbative treatment of very-high order (1000th – 5000th order) harmonic generation and broadband supercontinuum spectra from XUV to soft x-ray regime. (c) Development of synchrosqueezing transform (SST) for precision time-frequency analysis of electron multi-rescattering dynamics. (d) Exploration of the dynamical origin of resonance-enhanced near- and below-threshold harmonics. (e) Probing the high-order harmonics generation in disordered semiconductor. (f) Multiphoton ionization of one-electron relativistic diatomic quasi-molecules in strong laser fields. and, (g) New development of non-adiabatic density functional theory. The theoretical and simulation projects we have pursued are closely related to the ongoing experimental researches in several leading laboratories in the US and Europe, etc. It is expected that the outcome of this project will provide timely and significant new information and insight for the advancement of strong-field atomic and molecular physics and ultrafast science and technology.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Characterization and Optimization of Building Blocks for Specialized Computing Platforms

As noise limits the performance of quantum processors, the ability to characterize this noise and develop methods to overcome it is essential for the future of quantum computing. In this report, we develop a complete set of tools for improving quantum processor performance at the application level, including low-level physical models of quantum gates, a numerically efficient method of producing process matrices that span a wide range of model parameters, and full-channel quantum simulations. We then provide a few examples of how to use these tools to study the effects of noise on quantum circuits.

42 ENGINEERING↗
DOE OSTI2016

Optimizing a Multiple Right-Hand Side Dslash Kernel for Intel Knights Corner

Lattice Quantum Chromo-dynamics (LQCD) stands unique as the only computationally tractable, non-perturbative, and model-independent quantum field theory of the strong nuclear force. LQCD achieves tractability by discretizing our familiar 4-dimensional space-time onto a hypercubic lattice. The core component of the linear solver used in LQCD is the Wilson-Dirac operator whose finite difference component is called the Dslash operator. Dslash is a nearest neighbor stencil operator summing matrix-vector multiplications over lattice points. The arithmetic intensity of a regular Dslash operator acting on a single vector in single precision is between 0.88-2.29 (depending on the tricks employed) making it memory bandwidth bound on most current architectures, including Xeon Phi. Maximizing the performance of Dslash on Xeon Phi requires deliberate exploitation of its architectural features. One key feature of Xeon Phi is its powerful vector processing unit with lengthy vector registers. There is a class of LQCD computations which aims to solve the Dirac equation for the same lattice gauge fields multiple times. In this case one can gain additional reuse of the gauge field, and potentially simplified vectorization, through applying Dslash to several vectors at the same time; often referred to as Multiple Right Hand Side (MRHS) Dslash. Previous work in this area focused on applying this approach to the Highly Improved Staggered operator, and in cases to the multi-Grid algorithm for Wilson clover fermions. Here, we present two approaches to MRHS Dslash: a vector register blocking approach and one using the software package QPhiX with a custom Code Generator for low-level intrinsics. We explore the Knights Corner instruction set, memory hierarchy, and threading capabilities. For standard lattice sizes used in testing, we observed significant speedups, with sustained performance of over 700 GFLOPS (single precision) in one instance. We achieved up to 27% of theoretical peak performance compared to a maximum of 12% obtained by the previous single RHS method in QPhiX.

Joó, Bálint↗