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At least 1,207 records · Page 67

Compressing Hamiltonians with ab initio downfolding for simulating strongly-correlated materials on quantum computers

The accurate first-principles description of strongly correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving compressed many-body Hamiltonians that maintain the essential physics of strongly correlated materials. The solution of these material-specific models is still exponentially difficult to generate on classical computers, but quantum algorithms allow for a significant speed-up in obtaining the ground states of these compressed Hamiltonians. Here, we demonstrate that using quantum algorithms to obtain the properties of downfolded Hamiltonians can indeed yield high-fidelity solutions. By combining ab initio downfolding and variational quantum eigensolvers, we correctly predict the antiferromagnetic state of one-dimensional cuprate Ca 2 Cu O 3 , the excitonic ground state of monolayer W Te 2 , and the charge-ordered state of correlated metal Sr VO 3 . Numerical simulations using a classical tensor network implementation of variational quantum eigensolvers allow us to simulate large models with up to 54 qubits and encompassing up to four bands in the correlated subspace, which is indicative of the complexity that our framework can address. Through these methods we demonstrate the potential of classical preoptimization and downfolding techniques for enabling efficient materials simulation using quantum algorithms.

Alvertis, Antonios M. [NASA, Ames; LBNL, Berkeley]↗

Lorentz symmetry in ghost-free massive gravity

The role of Lorentz symmetry in ghost-free massive gravity is studied, emphasizing features emerging in approximately Minkowski spacetime. The static extrema and saddle points of the potential are determined and their Lorentz properties identified. Solutions preserving Lorentz invariance and ones breaking four of the six Lorentz generators are constructed. Locally, globally, and absolutely stable Lorentz-invariant extrema are found to exist for certain parameter ranges of the potential. Gravitational waves in the linearized theory are investigated. Deviations of the fiducial metric from the Minkowski metric are shown to lead to pentarefringence of the five wave polarizations, which can include superluminal modes and subluminal modes with negative energies in certain observer frames. The Newton limit of ghost-free massive gravity is explored. The propagator is constructed and used to obtain the gravitational potential energy between two point masses. Here, the result extends the Fierz-Pauli limit to include corrections generically breaking both rotation and boost invariance.

79 ASTRONOMY AND ASTROPHYSICS↗

Cumulative fidelity of large-momentum-transfer clock atom interferometers in the presence of laser noise

Clock atom interferometry is an emerging technique in precision measurements that is particularly well suited for sensitivity enhancement through large momentum transfer (LMT). While current systems have demonstrated momentum separations of several hundreds of photon momenta, next-generation quantum sensors are targeting an LMT enhancement factor beyond 10 4 . However, the viability of LMT clock interferometers has recently come into question due to the potential impact of laser frequency noise. Here, in this work, we resolve this concern by analyzing the cumulative fidelity of sequential state inversions in an LMT atom interferometer. We show that the population error from 𝑛 pulses applied from alternating directions scales linearly with 𝑛. This is a significant advantage over the 𝑛 2 scaling that occurs when probing a two-level system 𝑛 times from the same direction. We further show that contributions to the interferometer signal from parasitic paths generated by imperfect pulses are negligible, for any loss mechanism. These results establish that laser frequency noise is not a practical limitation for the development of high-fidelity LMT clock atom interferometers.

Mach-Zehnder atom interferometry↗

Necklace-structured high-harmonic generation for low-divergence, soft x-ray harmonic combs with tunable line spacing

The extreme nonlinear optical process of high-harmonic generation (HHG) makes it possible to map the properties of a laser beam onto a radiating electron wave function and, in turn, onto the emitted x-ray light. Bright HHG beams typically emerge from a longitudinal phased distribution of atomic-scale quantum antennae. Here, we form a transverse necklace-shaped phased array of linearly polarized HHG emitters, where orbital angular momentum conservation allows us to tune the line spacing and divergence properties of extreme ultraviolet and soft x-ray high-harmonic combs. The on-axis HHG emission has extremely low divergence, well below that obtained when using Gaussian driving beams, which further decreases with harmonic order. This work provides a new degree of freedom for the design of harmonic combs—particularly in the soft x-ray regime, where very limited options are available. Such harmonic beams can enable more sensitive probes of the fastest correlated charge and spin dynamics in molecules, nanoparticles, and materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Towards reverse mode automatic differentiation of Kokkos-based codes

Derivative computation is a key component of optimization, sensitivity analysis, uncertainty quantification, and the solving of nonlinear problems. Automatic differentiation (AD) is a powerful technique for evaluating such derivatives, and in recent years, has been integrated into programming environments such as Jax, PyTorch, and TensorFlow to support derivative computations needed for training of machine learning models, facilitating wide-spread use of these technologies. The C++ language has become the de facto standard for scientific computing due to numerous factors, yet language complexity has made the wide-spread adoption of AD technologies for C++ difficult, hampering the incorporation of powerful differentiable programming approaches into C++ scientific simulations. This is exacerbated by the increasing emergence of architectures, such as GPUs, with limited memory capabilities and requiring massive thread-level concurrency. C++ AD tools must effectively use these environments to bring novel scientific simulations to next-generation DOE experimental and observational facilities. In this project, we investigated source transformation-based automatic differentiation using LLVM compiler infrastructure to automatically generate portable and efficient gradient computations of Kokkos-based code. We have demonstrated that our proposed strategy is feasible by investigating the usage of a prototype LLVM-based source transformation tool to generate gradients of simple functions made of sequences of simple Kokkos parallel regions. Speedups of up to 500x compared to Sacado were observed on NVIDIA V100 GPU.

97 MATHEMATICS AND COMPUTING↗

Convection and magnetic fields in an atmosphere with constant temperature gradient. II - The supergranules and magnetic fields

The hydrodynamic properties of convective motions in a stratified atmosphere suggest that the supergranules in the solar photosphere extend to depths in excess of their horizontal diameters. The calculations presented here show that the weak fields which appear at the photosphere are as strong as, or stronger than, the horizontal fields anywhere in the supergranules below the surface. Hence the general 10 to 100 gauss azimuthal field of the sun, whose presence is indicated by the emerging bipolar magnetic regions, must lie below the base of the supergranules, i.e., below a depth probably of the order of 20,000 to 50,000 km. Presumably then the azimuthal field is generated by nonuniform rotation below the supergranule convection and does not appear in the supergranule layer because of the high rate of turbulent diffusion loss from that layer.

Parker, E. N.↗

Investigations of coherent anti-Stokes Raman spectroscopy /CARS/ for practical combustion diagnostics

Coherent anti-Stokes Raman spectroscopy (CARS) is a coherent wave-mixing process in which the signal emerges as a laser-like beam in a precise direction. The spectroscopic technique is appropriate to spatially and temporally resolved measurements of temperature and major species concentrations in combustion. It has been generated from all of the dominant constituents in air-fed, hydrogen, and hydrocarbon fueled combustion, and found applicable to practical combustion systems. High pressure effects on CARS spectra have also been examined.

Eckbreth, A. C.↗

What will aircraft capabilities and needs really be in 2005?

Developments related to the U.S. aviation industry during the first 25 years of NASA's existence are briefly examined and the current status of the industry is evaluated. It is found that advances in the past were accomplished generally as a large number of relatively small improvements in the technologies rather than as a single revolutionary change. However, it is felt, that emerging technology in the future has the potential for providing just such a revolutionary jump in the efficiency and productivity of air transportation. New technologies are projected to result in aircraft which can generate in excess of 200 seat-miles per gallon of fuel. A new generation of supersonic transports can show large gains in range and payload capability with a tripling of productivity over subsonic aircraft. Aircraft with the considered advanced capabilities, if available by the year 2005, will provide the kind of revolution which resulted from the introduction of the first jet transport.

Beggs, J. M.↗

CCARES: A computer algorithm for the reliability analysis of laminated CMC components

Structural components produced from laminated CMC (ceramic matrix composite) materials are being considered for a broad range of aerospace applications that include various structural components for the national aerospace plane, the space shuttle main engine, and advanced gas turbines. Specifically, these applications include segmented engine liners, small missile engine turbine rotors, and exhaust nozzles. Use of these materials allows for improvements in fuel efficiency due to increased engine temperatures and pressures, which in turn generate more power and thrust. Furthermore, this class of materials offers significant potential for raising the thrust-to-weight ratio of gas turbine engines by tailoring directions of high specific reliability. The emerging composite systems, particularly those with silicon nitride or silicon carbide matrix, can compete with metals in many demanding applications. Laminated CMC prototypes have already demonstrated functional capabilities at temperatures approaching 1400 C, which is well beyond the operational limits of most metallic materials. Laminated CMC material systems have several mechanical characteristics which must be carefully considered in the design process. Test bed software programs are needed that incorporate stochastic design concepts that are user friendly, computationally efficient, and have flexible architectures that readily incorporate changes in design philosophy. The CCARES (Composite Ceramics Analysis and Reliability Evaluation of Structures) program is representative of an effort to fill this need. CCARES is a public domain computer algorithm, coupled to a general purpose finite element program, which predicts the fast fracture reliability of a structural component under multiaxial loading conditions.

Duffy, Stephen F.↗

Spinoff 1996

By their challenging nature, NASA programs are particularly demanding of technological input. Meeting the aeronautical and space goals of the past four decades has necessitated leading edge advancements across a diverse spectrum that embraces virtually every scientific and technological discipline. Technology is simply knowledge and, like other forms of knowledge, it is often broadly applied and transferable. For that reason, the vast storehouse of technology NASA has built is a national resource, a bank of knowledge available for commercial applications and enhancements to the quality of life-"spinoff"-to new products and processes of benefit to the national economy, industrial efficiency and human welfare. Multiple use of technology has never been more important. Budgetary stringency is reducing the amount of government funding available for new research and development, but at the same time intensifying international competition demands increasing technological innovation to strengthen the U.S. posture in the global marketplace. Reuse of technology offers a relatively inexpensive supplementary means of partnering with industry focused on bringing new products and processes to the market. More than a thousand of spinoff products and processes have emerged from reapplication of technology developed for NASA mission programs. Each has Contributed some measure of benefit to the national economy, productivity or lifestyle; some bring only moderate increments of gain, but many generate benefits of significant order with economic values in the millions of dollars. Other technologies with moderate economic return have added measurably to the quality of life of U.S. citizens. Collectively, they represent a substantial dividend on the national investment in aerospace research. By Congressional mandate, it is NASA's responsibility to promote expansion of spinoff in the public interest. Through its Technology Transfer Program, NASA seeks to encourage greater use of its technological resources by providing a link between the technology and those who might be able to put it to advantageous use. The program's aim is to broaden and accelerate the transfer accomplishments and thereby to gain national benefit in terms of new products, services, and new jobs. This publication is an instrument of-and documents the outcome of-that purpose. It is intended to heighten awareness of the technology available for transfer and its potential for public benefit. Spinoff 1996 is organized in three sections: Section 1, summarizes NASA's current mainline programs, whose objectives require development of new technology and therefore replenish and expand the bank of knowledge available for reapplication. Section 2, the focal point of this volume, contains a representative sampling of spinoff products and processes that resulted from secondary application of NASA technology. Section 3, describes the various mechanisms NASA employs to stimulate technology transfer and lists, in an appendix, contact sources for Further information about the Technology Transfer Program.

Haggerty, James J.↗

Automated Mapping of Flood Events in the Mississippi River Basin Utilizing NASA Earth Observations

The Mississippi River Basin is the fourth largest drainage basin in the world, and is susceptible to multi-level flood events caused by heavy precipitation, snow melt, and changes in water table levels. Conducting flood analysis during periods of disaster is a challenging endeavor for NASA's Short-term Prediction Research and Transition Center (SPoRT), Federal Emergency Management Agency (FEMA), and the U.S. Geological Survey's Hazards Data Distribution Systems (USGS HDDS) due to heavily-involved research and lack of manpower. During this project, an automated script was generated that performs high-level flood analysis to relieve the workload for end-users. The script incorporated Landsat 8 Operational Land Imager (OLI) tiles and utilized computer-learning techniques to generate accurate water extent maps. The script referenced the Moderate Resolution Imaging Spectroradiometer (MODIS) land-water mask to isolate areas of flood induced waters. These areas were overlaid onto the National Land Cover Database's (NLCD) land cover data, the Oak Ridge National Laboratory's LandScan data, and Homeland Infrastructure Foundation-Level Data (HIFLD) to determine the classification of areas impacted and the population density affected by flooding. The automated algorithm was initially tested on the September 2016 flood event that occurred in Upper Mississippi River Basin, and was then further tested on multiple flood events within the Mississippi River Basin. This script allows end users to create their own flood probability and impact maps for disaster mitigation and recovery efforts.

Bartkovich, Mercedes↗

Next Generation Relay Services at Mars via an International Relay Network

Nearly all data acquired by vehicles on the surface of Mars are returned to Earth via Mars orbiters – more than 1.7 terabits so far. Successful communication between the various spacecraft is achieved via the careful implementation of internationally recognized CCSDS telecommunications protocols and the use of planning and coordination services provided by NASA’s Mars Program Office and the Multimission Ground Systems and Services (MGSS) Program at the Jet Propulsion Laboratory in Pasadena, CA. This modern Mars relay network has evolved since its inception in 2004 with the addition and loss of several missions, but it has fundamentally remained unchanged. Ground interfaces between the various spacecrafts’ mission operations centers on Earth remain largely unique for each participant, each mission maintains its own interfaces with deep space communications networks (e.g. DSN, ESTRACK), which are similar but still unique; and relay sessions at Mars require careful ground planning, coordination, and implementation. This paper will discuss the existing architecture and consider how several technologies may be applied to the next generation of relay services at Mars. Ultimately, these are expected to lead to the implementation of a delay and disruption tolerant network at Mars, a precursor to becoming a major element in an emerging Solar System Internet.

Edwards, Charles D. Jr↗

INL Poster - Juan Barrera Salazar

Generation IV nuclear reactors introduce several advantages and benefits in terms of safety and efficiency when compared with their predecessors from previous generation. This is due, among many things, to the use of innovative forms of fuel and coolant, different from the conventional ones used in the last decades. Given that these upcoming designs utilize emerging technologies, the related instrumentation is also in the process of being developed; therefore, it is necessary to establish the sensitivity requirements and the effects of uncertainty on different properties of the components and elements of the reactor designs. This report presents the results of simulations that quantify the impacts of the uncertainties of four thermophysical properties of the refrigerant salt (LiF-BeF2) for the Kairos Power benchmark model (g-FHR) for steady state making use of the Sobol’ method through polynomial chaos surrogate modeling. The properties of the salt to which uncertainty was evaluated were density, dynamic viscosity, thermal conductivity and heat capacity. This study was carried out using the Griffin/Pronghorn multiphysics model under the computational resources of the Idaho National Laboratory (INL) High Performance Computing (HPC). The results indicate a weak dependence of the uncertainty of thermal conductivity on the quantities of core pressure drop and core outlet temperature.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

Soliton formation and topology manipulation of coupled spins via ultrafast re-magnetization

The major goal of the project was to explore the properties of magnetic order driven far out of equilibrium by optical excitations. These include fundamental questions related to the interplay of magnetic, structural and electronic degrees of freedom in materials that are optically excited. These problems break down in short term quenching of the magnetization as a results of the energy of the optical pulse studying how the energy of the optical pulse and the angular momentum of the magnetization flow between the different degrees of freedom. This is followed by the longer time re-emergence of the magnetism as the system cools. Within this goal we explored the formation of solitons, both with and without non-trivial topology, via rapid re-magnetization processes after optical-driven ultrafast demagnetization. Guided by theory, we predict that turbulence and modulational instabilities will drive the formation of solitons, including dispersive shock waves, magnon droplets, and skyrmions. In the case of topological defect formation, i.e. skyrmion generation, related processes have long been predicted based on general principles of symmetry-breaking phase transitions; the density of topological defects in a long-range-ordered phase can be controlled by varying the quench rate through the second-order phase transition, i.e. the Kibble-Zurek (KZ) mechanism. We, more broadly, had the goal to study a range of other emergent magnetic behaviors after optical excitation. While great attention has been given to ultrafast demagnetization, less is known of the subsequent spin dynamics and coupling to the lattice. What is increasingly appreciated is that ultrafast demagnetization leads to spin currents that can carry angular momentum from the rapidly demagnetized sample. These spin currents appear in many ways but fundamentally controls demagnetization, drives interactions between regions of the material, and control the spin resulting structure. They can be probed many ways including THz emission which, in turn, gives insight into the demagnetization processes. Simultaneously if there is magneto-elastic coupling ultrafast demagnetization can drive structural excitations that are not expected from thermal energy added to the lattice. We explored a range of complex phenomena that arise from photo-excitation of magnetic systems with the coupling of electronic, magnetic and structural degrees of freedom. We have made a number of fundamental discoveries that are reflected in our publications list with additional work still being prepared for publication. Highlights of this work include (i) ultra-efficient, nonlinear THz surface acoustics (ii) spin-current-mediated rapid magnon localization and coalescence, (iii) spin-wave soliton formation in ferromagnetic FePt nanoparticles, (iv) dynamic phonon coupling in elemental antiferromagnetic Cr, (v) THz emission from Co/Pt bilayers and FeRh/Pt bilayers, (vi) theoretical investigation of spin hydrodynamics, solitons and shock waves, and (vii) ultrafast perturbation of magnetic domains by optical pumping.

36 MATERIALS SCIENCE↗

The Application of a Genetic Algorithm to the Optimization of a Mesoscale Model for Emergency Response

Besides solving the equations of momentum, heat, and moisture transport on the model grid, mesoscale weather models must account for subgrid-scale processes that affect the resolved model variables. These are simulated with model parameterizations, which often rely on values preset by the user. Such “free” model parameters, along with others set to initialize the model, are often poorly constrained, requiring that a user select each from a range of plausible values. Finding the values to optimize any forecasting tool can be accomplished with a search algorithm, and one such process—the genetic algorithm (GA)—has become especially popular. As applied to modeling, GAs represent a Darwinian process: an ensemble of simulations is run with a different set of parameter values for each member, and the members subsequently judged to be most accurate are selected as “parents” who pass their parameters onto a new generation. At the U.S. Department of Energy’s Savannah River Site in South Carolina, we are applying a GA to the Regional Atmospheric Modeling System (RAMS) mesoscale weather model, which supplies input to a model to simulate the dispersion of an airborne contaminant as part of the site’s emergency response preparations. An ensemble of forecasts is run each day, weather data are used to “score” the individual members of the ensemble, and the parameters from the best members are used for the next day’s forecasts. As meteorological conditions change, the parameters change as well, maintaining a model configuration that is best adapted to atmospheric conditions. Significance Statement We wanted to develop a forecasting system by which a weather model is run over the Savannah River Site each day and repeatedly adjusted according to how well it performed the previous day. To run the model, a series of values (parameters) must be set to control how the model will calculate winds, temperatures, and other desired variables. Each day the model was run several times using different combinations of these parameters and later compared with observed meteorological conditions. Parameters that produced the most accurate forecasts were preferentially reused to create the forecasts for the next day. The process was tested for the summer of 2020 and exhibited lower errors than forecasts produced by the model using default values of the parameters.

54 ENVIRONMENTAL SCIENCES↗

After LM: NASA Lunar Lander Concepts Beyond Apollo

As this document is being compiled in 2019, NASA is once again planning a return to the Moon, and new lunar lander designs are being generated. Compared to Apollo, crews are projected to be larger (at least four per mission) and stay times longer (beginning at 6.5 days). However, it is expected that the landers will look much like the designs in this document because, as stated in the introduction, lunar lander design is a response to the simple physics that governs the tasks they are asked to perform. Design is also a living thing. New crewed lander designs will continue to emerge up until the point that humans return to the Moon, and even beyond. New players from different countries and commercial providers will create new designs based on new technologies and new requirements. Until some breakthrough technology or new physics principle is created, each lander will respond to the current physics of lunar landing. There may come a time, generations from now, when future engineers are paging through a digital copy of this catalog and reflecting on the early work of lunar lander designers. “Those Apollo guys were really smart, given that they started with nothing as a reference. The Lunar Module – now THAT was a great lunar lander design.”

Altair spacecraft↗

Pool boiling heat transfer evaluation of next-generation dielectric fluid: Opteon™ 2P50

The growing use of artificial intelligence has led to heavy thermal loads and high heat dissipation rates in data centers. Conventional air-cooled technologies are not able to fulfill these requirements. To overcome these challenges, two-phase immersion cooling (2PIC) has emerged as one of the leading technologies for high power-density chips. 2PIC increases the heat dissipation rate and efficiency of the system while reducing the footprint of the cooling equipment. A fluid with adequate dielectric properties, a suitable normal boiling temperature to maintain chip temperatures, and good material compatibility, is desired for 2PIC system. In this study, the pool boiling heat transfer of a new developmental dielectric fluid, Opteon™ 2P50, was experimentally investigated. The heat transfer coefficients at various heat fluxes (20–150 kW/m 2 ) and the critical heat flux were measured using a smooth aluminum surface. Compared with HFE-7100, Opteon™ 2P50 shows higher heat transfer coefficient (up to 59% higher) and a slightly lower value of critical heat flux (around 5.9% lower). The modified Cooper correlation with the optimized leading constant resulted in reliable prediction accuracy with a 5.3% mean absolute error percentage. Overall, these results indicate that the new dielectric fluid provides similar thermal performance to some legacy fluids.

2P50↗

Efficiently Computable Limits on EPR Pair Generation in Quantum Broadcast Channels

We investigate the generation of EPR pairs between three observers in a general causally structured setting, where communication occurs via a noisy quantum broadcast channel. The most general quantum codes for this setup take the form of tripartite quantum channels. Since the receivers are constrained by causal ordering, additional temporal relationships naturally emerge between the parties. These causal constraints enforce intrinsic no-signalling conditions on any tripartite operation, ensuring that it constitutes a physically realizable quantum code for a quantum broadcast channel. We analyze these constraints and, more broadly, characterize the most general quantum codes for communication over such channels. We examine the capabilities of codes that are fully no-signalling among the three parties, positive partial transpose (PPT)-preserving, or both, and derive simple semidefinite programs to compute the achievable entanglement fidelity. We then establish a hierarchy of semidefinite programming converse bounds -- both weak and strong -- for the capacity of quantum broadcast channels for EPR pair generation, in both one-shot and asymptotic regimes. Notably, in the special case of a point-to-point channel, our strong converse bound recovers and strengthens existing results. Finally, we demonstrate how the PPT-preserving codes we develop can be leveraged to construct PPT-preserving entanglement combing schemes, and vice versa.

FOS: Physical sciences↗